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CHEMDIV-ZINC06752349

 MMsINC code: MMs01015522
Type: Tautomer
Formula: C17H18N4OS
SMILES:   S(CC(=O)N(Cc1ccccc1)CC)c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C17H18N4OS/c1-2-21(11-13-6-4-3-5-7-13)16(22)12-23-17-19-14-8-9-18-10-15(14)20-17/h3-10,18H,2,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -4.33127  SlogP: 3.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683347  Sterimol/B1: 2.24865  Sterimol/B2: 3.28097  Sterimol/B3: 4.46977
  Sterimol/B4: 8.12476  Sterimol/L: 17.4121 
 
 Surface and Volume Properties
  Accessible surface: 583.057  Positive charged surface: 328.437  Negative charged surface: 254.62  Volume: 311.875
  Hydrophobic surface: 440.897  Hydrophilic surface: 142.16
 
 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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Parent related molecule:


MMs01015521
CHEMDIV-ZINC06752349