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ANALYTICONDISCOVERY-ZINC08300225

 MMsINC code: MMs00041550
Type: Neutral
Formula: C21H23N3O5S
SMILES:   S(=O)(=O)(NC1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1)C
InChI:   InChI=1/C21H23N3O5S/c1-29-16-6-3-13(4-7-16)14-5-8-18-17(11-14)21(26)24-10-9-15(23-30(2,27)28)12-19(24)20(25)22-18/h3-8,11,15,19,23H,9-10,12H2,1-2H3,(H,22,25)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.497 g/mol  logS: -4.61355  SlogP: 1.8367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321097  Sterimol/B1: 2.05699  Sterimol/B2: 3.10008  Sterimol/B3: 4.04802
  Sterimol/B4: 7.38571  Sterimol/L: 20.8215 
 
 Surface and Volume Properties
  Accessible surface: 661.292  Positive charged surface: 391.812  Negative charged surface: 258.389  Volume: 378.75
  Hydrophobic surface: 480.793  Hydrophilic surface: 180.499
 
 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.