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IFLAB-ZINC04519610

 MMsINC code: MMs02058723
Type: Neutral
Formula: C16H17ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCC)c2sccc2)cc1
InChI:   InChI=1/C16H17ClN2O4S2/c1-2-18-15(20)16(21)19-10-14(13-4-3-9-24-13)25(22,23)12-7-5-11(17)6-8-12/h3-9,14H,2,10H2,1H3,(H,18,20)(H,19,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=68.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.907 g/mol  logS: -4.50678  SlogP: 2.2643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446565  Sterimol/B1: 3.78824  Sterimol/B2: 3.8823  Sterimol/B3: 5.09152
  Sterimol/B4: 5.85571  Sterimol/L: 18.6684 
 
 Surface and Volume Properties
  Accessible surface: 618.583  Positive charged surface: 311.128  Negative charged surface: 307.455  Volume: 336.125
  Hydrophobic surface: 458.486  Hydrophilic surface: 160.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.