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CHEMBRIDGE-ZINC00565353

 MMsINC code: MMs00632341
Type: Neutral
Formula: C17H16ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(CCC)C1=O)cccc2
InChI:   InChI=1/C17H16ClNO3S/c1-2-9-19-12-6-4-3-5-11(12)17(22,16(19)21)10-13(20)14-7-8-15(18)23-14/h3-8,22H,2,9-10H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=65.8938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.838 g/mol  logS: -4.76321  SlogP: 3.9302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121678  Sterimol/B1: 2.15142  Sterimol/B2: 4.11952  Sterimol/B3: 4.73176
  Sterimol/B4: 9.53217  Sterimol/L: 14.7914 
 
 Surface and Volume Properties
  Accessible surface: 564.336  Positive charged surface: 277.714  Negative charged surface: 286.623  Volume: 309.5
  Hydrophobic surface: 469.872  Hydrophilic surface: 94.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.