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CHEMDIV-ZINC06795120

 MMsINC code: MMs01025011
Type: Neutral
Formula: C20H15ClN2OS
SMILES:   Clc1ccccc1N(C(=O)c1sc2nc3cc(ccc3cc2c1)C)C
InChI:   InChI=1/C20H15ClN2OS/c1-12-7-8-13-10-14-11-18(25-19(14)22-16(13)9-12)20(24)23(2)17-6-4-3-5-15(17)21/h3-11H,1-2H3

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Potential Energy
Epot(MMFF94)=139.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.872 g/mol  logS: -7.46348  SlogP: 5.68792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441543  Sterimol/B1: 3.64533  Sterimol/B2: 4.17686  Sterimol/B3: 4.71519
  Sterimol/B4: 6.27432  Sterimol/L: 16.2848 
 
 Surface and Volume Properties
  Accessible surface: 578.225  Positive charged surface: 311.287  Negative charged surface: 256.865  Volume: 330.375
  Hydrophobic surface: 517.112  Hydrophilic surface: 61.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.