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IFLAB-ZINC04519404

 MMsINC code: MMs02058550
Type: Neutral
Formula: C14H16ClNO5S2
SMILES:   Clc1ccc(S(=O)(=O)C(CNS(=O)(=O)CC)c2occc2)cc1
InChI:   InChI=1/C14H16ClNO5S2/c1-2-22(17,18)16-10-14(13-4-3-9-21-13)23(19,20)12-7-5-11(15)6-8-12/h3-9,14,16H,2,10H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=28.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.869 g/mol  logS: -3.915  SlogP: 2.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776476  Sterimol/B1: 3.7562  Sterimol/B2: 3.98085  Sterimol/B3: 4.29619
  Sterimol/B4: 5.57194  Sterimol/L: 17.1277 
 
 Surface and Volume Properties
  Accessible surface: 570.893  Positive charged surface: 259.822  Negative charged surface: 311.07  Volume: 305.625
  Hydrophobic surface: 426.309  Hydrophilic surface: 144.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.