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COMGENEX-ZINC04795967

 MMsINC code: MMs01161679
Type: Neutral
Formula: C18H15N3O3S2
SMILES:   s1cc(nc1CSc1oc2c(n1)c(ccc2)C)C(=O)NCc1occc1
InChI:   InChI=1/C18H15N3O3S2/c1-11-4-2-6-14-16(11)21-18(24-14)26-10-15-20-13(9-25-15)17(22)19-8-12-5-3-7-23-12/h2-7,9H,8,10H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -6.08637  SlogP: 4.94082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624791  Sterimol/B1: 2.14303  Sterimol/B2: 4.95681  Sterimol/B3: 6.53155
  Sterimol/B4: 7.33205  Sterimol/L: 17.3188 
 
 Surface and Volume Properties
  Accessible surface: 660.658  Positive charged surface: 339.249  Negative charged surface: 321.409  Volume: 339.75
  Hydrophobic surface: 508.523  Hydrophilic surface: 152.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.