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ENAMINE-ZINC02634949

 MMsINC code: MMs01264908
Type: Neutral
Formula: C17H13Cl2N3O6S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)NCc2occc2)cc1C(=O)NNC(=O)c1occc1
InChI:   InChI=1/C17H13Cl2N3O6S/c18-12-8-13(19)15(29(25,26)20-9-10-3-1-5-27-10)7-11(12)16(23)21-22-17(24)14-4-2-6-28-14/h1-8,20H,9H2,(H,21,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=84.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.278 g/mol  logS: -6.161  SlogP: 2.9991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459509  Sterimol/B1: 2.36182  Sterimol/B2: 2.37864  Sterimol/B3: 6.32529
  Sterimol/B4: 8.26005  Sterimol/L: 20.3283 
 
 Surface and Volume Properties
  Accessible surface: 663.023  Positive charged surface: 252.297  Negative charged surface: 410.726  Volume: 355.5
  Hydrophobic surface: 463.058  Hydrophilic surface: 199.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.