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OTAVA-ZINC00630732

 MMsINC code: MMs02555618
Type: Neutral
Formula: C21H16ClN3O3S2
SMILES:   Clc1cc(S(=O)(=O)NCC(=O)Nc2cc(ccc2)-c2sc3c(n2)cccc3)ccc1
InChI:   InChI=1/C21H16ClN3O3S2/c22-15-6-4-8-17(12-15)30(27,28)23-13-20(26)24-16-7-3-5-14(11-16)21-25-18-9-1-2-10-19(18)29-21/h1-12,23H,13H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=73.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.962 g/mol  logS: -7.32435  SlogP: 4.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427015  Sterimol/B1: 3.59316  Sterimol/B2: 4.07081  Sterimol/B3: 4.77764
  Sterimol/B4: 8.46713  Sterimol/L: 19.9919 
 
 Surface and Volume Properties
  Accessible surface: 708.219  Positive charged surface: 327.558  Negative charged surface: 380.661  Volume: 387.375
  Hydrophobic surface: 554.568  Hydrophilic surface: 153.651
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.