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CHEMDIV-ZINC02497891

 MMsINC code: MMs00881846
Type: Neutral
Formula: C17H13N3O2S2
SMILES:   s1cccc1-c1onc(c1)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C17H13N3O2S2/c18-9-11-10-4-1-2-5-14(10)24-17(11)19-16(21)12-8-13(22-20-12)15-6-3-7-23-15/h3,6-8H,1-2,4-5H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=71.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.442 g/mol  logS: -5.57662  SlogP: 4.46732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00783472  Sterimol/B1: 2.93714  Sterimol/B2: 2.96514  Sterimol/B3: 4.30206
  Sterimol/B4: 5.47903  Sterimol/L: 19.2652 
 
 Surface and Volume Properties
  Accessible surface: 580.38  Positive charged surface: 304.509  Negative charged surface: 275.871  Volume: 308.625
  Hydrophobic surface: 447.01  Hydrophilic surface: 133.37
 
 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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Ions/Tautomers related molecules: no related molecules available.