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CHEMBRIDGE-ZINC00359204

 MMsINC code: MMs00609655
Type: Neutral
Formula: C16H16ClNO3S
SMILES:   Clc1c2c(sc1C(=O)N1CCCC1C(OCC)=O)cccc2
InChI:   InChI=1/C16H16ClNO3S/c1-2-21-16(20)11-7-5-9-18(11)15(19)14-13(17)10-6-3-4-8-12(10)22-14/h3-4,6,8,11H,2,5,7,9H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.827 g/mol  logS: -5.10042  SlogP: 3.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470296  Sterimol/B1: 2.70011  Sterimol/B2: 2.97369  Sterimol/B3: 4.00132
  Sterimol/B4: 7.35674  Sterimol/L: 16.8077 
 
 Surface and Volume Properties
  Accessible surface: 565.454  Positive charged surface: 323.276  Negative charged surface: 236.214  Volume: 296.375
  Hydrophobic surface: 496.312  Hydrophilic surface: 69.142
 
 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.