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CHEMDIV-ZINC00055511

 MMsINC code: MMs00830138
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c2CCCc2c2c1nc(nc2Nc1cc2OCCOc2cc1)C
InChI:   InChI=1/C18H17N3O2S/c1-10-19-17(16-12-3-2-4-15(12)24-18(16)20-10)21-11-5-6-13-14(9-11)23-8-7-22-13/h5-6,9H,2-4,7-8H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -5.29973  SlogP: 4.00316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363145  Sterimol/B1: 2.32956  Sterimol/B2: 2.50644  Sterimol/B3: 3.53982
  Sterimol/B4: 8.68672  Sterimol/L: 16.3956 
 
 Surface and Volume Properties
  Accessible surface: 572.115  Positive charged surface: 390.303  Negative charged surface: 176.977  Volume: 310
  Hydrophobic surface: 506.345  Hydrophilic surface: 65.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.