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ENAMINE-ZINC02641471

 MMsINC code: MMs01269376
Type: Ionized
Formula: C17H17ClNO4S-
SMILES:   Clc1ccc(cc1)C(NS(=O)(=O)c1ccc(cc1C)C)CC(=O)[O-]
InChI:   InChI=1/C17H18ClNO4S/c1-11-3-8-16(12(2)9-11)24(22,23)19-15(10-17(20)21)13-4-6-14(18)7-5-13/h3-9,15,19H,10H2,1-2H3,(H,20,21)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=6.53814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.845 g/mol  logS: -4.49765  SlogP: 2.21194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172374  Sterimol/B1: 2.79453  Sterimol/B2: 4.22305  Sterimol/B3: 6.19062
  Sterimol/B4: 6.38424  Sterimol/L: 15.4161 
 
 Surface and Volume Properties
  Accessible surface: 566.751  Positive charged surface: 257.762  Negative charged surface: 308.989  Volume: 320.125
  Hydrophobic surface: 432.104  Hydrophilic surface: 134.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01269375
ENAMINE-ZINC02641471