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KEYORGANICS-ZINC04108964

 MMsINC code: MMs02124331
Type: Neutral
Formula: C20H17N3O2S2
SMILES:   s1ccnc1NC(=O)CSC1N(Cc2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C20H17N3O2S2/c24-17(22-20-21-10-11-26-20)13-27-19-16-9-5-4-8-15(16)18(25)23(19)12-14-6-2-1-3-7-14/h1-11,19H,12-13H2,(H,21,22,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=75.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -5.65573  SlogP: 4.5315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778189  Sterimol/B1: 2.25004  Sterimol/B2: 2.37082  Sterimol/B3: 5.14667
  Sterimol/B4: 10.3715  Sterimol/L: 18.1659 
 
 Surface and Volume Properties
  Accessible surface: 647.348  Positive charged surface: 350.202  Negative charged surface: 297.146  Volume: 357.375
  Hydrophobic surface: 507.849  Hydrophilic surface: 139.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.