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ENAMINE-ZINC03495726

 MMsINC code: MMs01473786
Type: Neutral
Formula: C17H14N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N(C)c1ccccc1)cccc2
InChI:   InChI=1/C17H14N4OS2/c1-20(12-7-3-2-4-8-12)15(22)11-23-16-18-19-17-21(16)13-9-5-6-10-14(13)24-17/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=103.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -6.42062  SlogP: 3.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286716  Sterimol/B1: 2.8911  Sterimol/B2: 3.08508  Sterimol/B3: 3.85937
  Sterimol/B4: 7.07092  Sterimol/L: 17.9242 
 
 Surface and Volume Properties
  Accessible surface: 583.955  Positive charged surface: 294.372  Negative charged surface: 289.583  Volume: 317.25
  Hydrophobic surface: 468.008  Hydrophilic surface: 115.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.