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ANALYTICONDISCOVERY-ZINC03841222

 MMsINC code: MMs00028034
Type: Neutral
Formula: C23H29N3O5S
SMILES:   S(C)c1cc(OC)c(cc1)C(=O)NC1CC2N(CC1)C(=O)C1N(CC(OCC=C)C1)C2=O
InChI:   InChI=1/C23H29N3O5S/c1-4-9-31-15-11-19-22(28)25-8-7-14(10-18(25)23(29)26(19)13-15)24-21(27)17-6-5-16(32-3)12-20(17)30-2/h4-6,12,14-15,18-19H,1,7-11,13H2,2-3H3,(H,24,27)/t14-,15+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.567 g/mol  logS: -4.42665  SlogP: 1.6922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066095  Sterimol/B1: 2.27986  Sterimol/B2: 3.51422  Sterimol/B3: 5.50456
  Sterimol/B4: 8.0358  Sterimol/L: 23.3061 
 
 Surface and Volume Properties
  Accessible surface: 767.703  Positive charged surface: 513.54  Negative charged surface: 254.164  Volume: 427.25
  Hydrophobic surface: 559.068  Hydrophilic surface: 208.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.