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CHEMDIV-ZINC06748667

 MMsINC code: MMs01011028
Type: Neutral
Formula: C22H17N3OS2
SMILES:   s1cccc1CNC(=O)c1cc2Sc3nc(cn3-c2cc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H17N3OS2/c1-14-4-6-15(7-5-14)18-13-25-19-9-8-16(11-20(19)28-22(25)24-18)21(26)23-12-17-3-2-10-27-17/h2-11,13H,12H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=85.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.53 g/mol  logS: -7.50256  SlogP: 5.57022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00947638  Sterimol/B1: 3.35629  Sterimol/B2: 3.43939  Sterimol/B3: 3.85887
  Sterimol/B4: 7.43688  Sterimol/L: 21.3597 
 
 Surface and Volume Properties
  Accessible surface: 682.265  Positive charged surface: 323.272  Negative charged surface: 358.993  Volume: 371.625
  Hydrophobic surface: 590.301  Hydrophilic surface: 91.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.