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CHEMDIV-ZINC01072736

 MMsINC code: MMs00862175
Type: Neutral
Formula: C21H23Cl2N3O3S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)NCCc1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C21H23Cl2N3O3S/c1-13-14(15-7-5-6-8-19(15)26(13)4)9-10-24-21(27)16-11-20(18(23)12-17(16)22)30(28,29)25(2)3/h5-8,11-12H,9-10H2,1-4H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=71.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.405 g/mol  logS: -5.23982  SlogP: 4.37549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762692  Sterimol/B1: 2.39895  Sterimol/B2: 2.5632  Sterimol/B3: 7.30319
  Sterimol/B4: 7.72803  Sterimol/L: 18.5384 
 
 Surface and Volume Properties
  Accessible surface: 710.917  Positive charged surface: 416.002  Negative charged surface: 290.262  Volume: 409.125
  Hydrophobic surface: 614.693  Hydrophilic surface: 96.224
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.