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ASINEX-ZINC06681416

 MMsINC code: MMs00444902
Type: Neutral
Formula: C20H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1C(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C20H18N2O4S2/c23-17-7-5-16(6-8-17)21-20(24)19-11-18(13-27-19)28(25,26)22-10-9-14-3-1-2-4-15(14)12-22/h1-8,11,13,23H,9-10,12H2,(H,21,24)

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Potential Energy
Epot(MMFF94)=72.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -4.66492  SlogP: 3.71937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040118  Sterimol/B1: 3.22623  Sterimol/B2: 3.42467  Sterimol/B3: 4.89186
  Sterimol/B4: 7.28045  Sterimol/L: 20.2207 
 
 Surface and Volume Properties
  Accessible surface: 656.417  Positive charged surface: 334.151  Negative charged surface: 322.266  Volume: 361.25
  Hydrophobic surface: 507.874  Hydrophilic surface: 148.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.