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CHEMDIV-ZINC06780413

 MMsINC code: MMs01021160
Type: Neutral
Formula: C20H22N2O2S2
SMILES:   S(C)c1cc(NC2=NS(=O)(=O)C(=C2C)c2ccc(cc2)C(C)C)ccc1
InChI:   InChI=1/C20H22N2O2S2/c1-13(2)15-8-10-16(11-9-15)19-14(3)20(22-26(19,23)24)21-17-6-5-7-18(12-17)25-4/h5-13H,1-4H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=85.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -6.93565  SlogP: 5.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329584  Sterimol/B1: 2.20936  Sterimol/B2: 3.14155  Sterimol/B3: 4.19979
  Sterimol/B4: 6.85168  Sterimol/L: 19.5012 
 
 Surface and Volume Properties
  Accessible surface: 647.604  Positive charged surface: 335.677  Negative charged surface: 311.927  Volume: 361.375
  Hydrophobic surface: 469.365  Hydrophilic surface: 178.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.