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ENAMINE-ZINC04926754

 MMsINC code: MMs01565403
Type: Neutral
Formula: C23H13N3S2
SMILES:   s1c2c(nc1C(=Cc1ccc(cc1)C#N)c1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C23H13N3S2/c24-14-16-11-9-15(10-12-16)13-17(22-25-18-5-1-3-7-20(18)27-22)23-26-19-6-2-4-8-21(19)28-23/h1-13H

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Potential Energy
Epot(MMFF94)=130.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.51 g/mol  logS: -6.79444  SlogP: 6.18387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244673  Sterimol/B1: 3.1033  Sterimol/B2: 3.36871  Sterimol/B3: 4.93047
  Sterimol/B4: 7.07675  Sterimol/L: 17.4972 
 
 Surface and Volume Properties
  Accessible surface: 621.653  Positive charged surface: 313.057  Negative charged surface: 308.595  Volume: 359.875
  Hydrophobic surface: 508.897  Hydrophilic surface: 112.756
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.