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CHEMDIV-ZINC06752187

 MMsINC code: MMs01015335
Type: Neutral
Formula: C17H18N4OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C(C)C)c1[nH]c2c(n1)cncc2
InChI:   InChI=1/C17H18N4OS/c1-11(2)12-3-5-13(6-4-12)19-16(22)10-23-17-20-14-7-8-18-9-15(14)21-17/h3-9,11H,10H2,1-2H3,(H,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -5.67037  SlogP: 3.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188821  Sterimol/B1: 2.4975  Sterimol/B2: 3.58204  Sterimol/B3: 4.2286
  Sterimol/B4: 4.40024  Sterimol/L: 20.7135 
 
 Surface and Volume Properties
  Accessible surface: 602.195  Positive charged surface: 402.402  Negative charged surface: 199.793  Volume: 310.5
  Hydrophobic surface: 412.892  Hydrophilic surface: 189.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01015336
CHEMDIV-ZINC06752187