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ENAMINE-ZINC05938344

 MMsINC code: MMs01647382
Type: Neutral
Formula: C15H14N6OS
SMILES:   s1c2CCCCc2nc1NC(=O)c1ccccc1-n1nnnc1
InChI:   InChI=1/C15H14N6OS/c22-14(18-15-17-11-6-2-4-8-13(11)23-15)10-5-1-3-7-12(10)21-9-16-19-20-21/h1,3,5,7,9H,2,4,6,8H2,(H,17,18,22)

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Potential Energy
Epot(MMFF94)=77.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.384 g/mol  logS: -3.42297  SlogP: 2.24984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335052  Sterimol/B1: 2.51177  Sterimol/B2: 3.11614  Sterimol/B3: 3.88379
  Sterimol/B4: 7.90046  Sterimol/L: 15.9742 
 
 Surface and Volume Properties
  Accessible surface: 537.976  Positive charged surface: 322.285  Negative charged surface: 183.378  Volume: 286.625
  Hydrophobic surface: 445.396  Hydrophilic surface: 92.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.