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IBS-ZINC02402314

 MMsINC code: MMs01852334
Type: Neutral
Formula: C20H22ClN3O2S
SMILES:   Clc1ccc(N2C(=CC(N=C2SCC(=O)NCc2occc2)(C)C)C)cc1
InChI:   InChI=1/C20H22ClN3O2S/c1-14-11-20(2,3)23-19(24(14)16-8-6-15(21)7-9-16)27-13-18(25)22-12-17-5-4-10-26-17/h4-11H,12-13H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=68.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.934 g/mol  logS: -6.43191  SlogP: 5.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686958  Sterimol/B1: 2.59226  Sterimol/B2: 4.9036  Sterimol/B3: 5.38313
  Sterimol/B4: 8.26061  Sterimol/L: 17.3153 
 
 Surface and Volume Properties
  Accessible surface: 688.319  Positive charged surface: 379.624  Negative charged surface: 308.696  Volume: 377.875
  Hydrophobic surface: 557.486  Hydrophilic surface: 130.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.