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ANALYTICONDISCOVERY-ZINC08296635

 MMsINC code: MMs00039488
Type: Neutral
Formula: C23H25N3O5S
SMILES:   S(CC(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1OC)C
InChI:   InChI=1/C23H25N3O5S/c1-30-14-5-6-15(19(11-14)31-2)13-4-7-17-16(10-13)23(29)26-9-8-18(21(26)22(28)25-17)24-20(27)12-32-3/h4-7,10-11,18,21H,8-9,12H2,1-3H3,(H,24,27)(H,25,28)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -5.81815  SlogP: 2.3852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683329  Sterimol/B1: 2.22984  Sterimol/B2: 5.1279  Sterimol/B3: 6.21013
  Sterimol/B4: 6.50761  Sterimol/L: 22.5217 
 
 Surface and Volume Properties
  Accessible surface: 745.927  Positive charged surface: 506.638  Negative charged surface: 234.503  Volume: 410.875
  Hydrophobic surface: 562.641  Hydrophilic surface: 183.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.