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PUBCHEM-ZINC06593202

 MMsINC code: MMs03811759
Type: Neutral
Formula: C17H20ClNO2S
SMILES:   Clc1c2c(sc1C(=O)N(CC1OCCC1)CCC)cccc2
InChI:   InChI=1/C17H20ClNO2S/c1-2-9-19(11-12-6-5-10-21-12)17(20)16-15(18)13-7-3-4-8-14(13)22-16/h3-4,7-8,12H,2,5-6,9-11H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=114.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.871 g/mol  logS: -5.03666  SlogP: 4.5859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810735  Sterimol/B1: 2.74451  Sterimol/B2: 2.9594  Sterimol/B3: 4.00959
  Sterimol/B4: 8.69214  Sterimol/L: 15.1046 
 
 Surface and Volume Properties
  Accessible surface: 559.106  Positive charged surface: 351.623  Negative charged surface: 202.293  Volume: 310.25
  Hydrophobic surface: 511.556  Hydrophilic surface: 47.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.