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CHEMDIV-ZINC06917037

 MMsINC code: MMs01061609
Type: Neutral
Formula: C17H20ClN3O3S
SMILES:   Clc1ccc(NS(=O)(=O)c2c(C(=O)N3CCCC3)c([nH]c2C)C)cc1
InChI:   InChI=1/C17H20ClN3O3S/c1-11-15(17(22)21-9-3-4-10-21)16(12(2)19-11)25(23,24)20-14-7-5-13(18)6-8-14/h5-8,19-20H,3-4,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=60.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.884 g/mol  logS: -3.44353  SlogP: 3.32174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289535  Sterimol/B1: 2.2675  Sterimol/B2: 4.42368  Sterimol/B3: 7.58906
  Sterimol/B4: 7.95484  Sterimol/L: 12.9361 
 
 Surface and Volume Properties
  Accessible surface: 572.44  Positive charged surface: 334.817  Negative charged surface: 237.623  Volume: 334.75
  Hydrophobic surface: 472.988  Hydrophilic surface: 99.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.