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CHEMBRIDGE-ZINC00948409

 MMsINC code: MMs00647331
Type: Neutral
Formula: C20H15N3O2S
SMILES:   s1cc(c2c1ncnc2Nc1cc2OCCOc2cc1)-c1ccccc1
InChI:   InChI=1/C20H15N3O2S/c1-2-4-13(5-3-1)15-11-26-20-18(15)19(21-12-22-20)23-14-6-7-16-17(10-14)25-9-8-24-16/h1-7,10-12H,8-9H2,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.425 g/mol  logS: -7.16023  SlogP: 4.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662751  Sterimol/B1: 2.4976  Sterimol/B2: 3.28259  Sterimol/B3: 3.53581
  Sterimol/B4: 9.93603  Sterimol/L: 15.5709 
 
 Surface and Volume Properties
  Accessible surface: 571.983  Positive charged surface: 348.806  Negative charged surface: 218.558  Volume: 326.375
  Hydrophobic surface: 486.621  Hydrophilic surface: 85.362
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.