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IFLAB-ZINC02711707

 MMsINC code: MMs01998829
Type: Neutral
Formula: C17H16Cl2N2O2S2
SMILES:   Clc1cc(ccc1Cl)CSC1=NCCN1S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H16Cl2N2O2S2/c1-12-2-5-14(6-3-12)25(22,23)21-9-8-20-17(21)24-11-13-4-7-15(18)16(19)10-13/h2-7,10H,8-9,11H2,1H3

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Potential Energy
Epot(MMFF94)=40.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.365 g/mol  logS: -6.70592  SlogP: 4.86192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858501  Sterimol/B1: 2.12854  Sterimol/B2: 3.15211  Sterimol/B3: 4.88661
  Sterimol/B4: 9.40705  Sterimol/L: 16.2109 
 
 Surface and Volume Properties
  Accessible surface: 635.59  Positive charged surface: 310.772  Negative charged surface: 324.818  Volume: 345.875
  Hydrophobic surface: 550.845  Hydrophilic surface: 84.745
 
 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.