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IFLAB-ZINC02711516

 MMsINC code: MMs01998717
Type: Neutral
Formula: C11H13ClN2O2S2
SMILES:   Clc1ccc(cc1)CSC1=NCCN1S(=O)(=O)C
InChI:   InChI=1/C11H13ClN2O2S2/c1-18(15,16)14-7-6-13-11(14)17-8-9-2-4-10(12)5-3-9/h2-5H,6-8H2,1H3

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Potential Energy
Epot(MMFF94)=13.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.822 g/mol  logS: -3.67385  SlogP: 2.4708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955939  Sterimol/B1: 2.49469  Sterimol/B2: 3.25426  Sterimol/B3: 3.91124
  Sterimol/B4: 7.15176  Sterimol/L: 14.8534 
 
 Surface and Volume Properties
  Accessible surface: 505.065  Positive charged surface: 269.697  Negative charged surface: 235.368  Volume: 252.375
  Hydrophobic surface: 406.871  Hydrophilic surface: 98.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.