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CHEMSTAR-ZINC00565351

 MMsINC code: MMs01075788
Type: Neutral
Formula: C17H16ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(C(C)C)C1=O)cccc2
InChI:   InChI=1/C17H16ClNO3S/c1-10(2)19-12-6-4-3-5-11(12)17(22,16(19)21)9-13(20)14-7-8-15(18)23-14/h3-8,10,22H,9H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=73.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.838 g/mol  logS: -4.88865  SlogP: 3.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122115  Sterimol/B1: 2.43469  Sterimol/B2: 2.74426  Sterimol/B3: 5.57836
  Sterimol/B4: 8.58028  Sterimol/L: 14.8864 
 
 Surface and Volume Properties
  Accessible surface: 559.25  Positive charged surface: 264.143  Negative charged surface: 295.107  Volume: 307.5
  Hydrophobic surface: 458.961  Hydrophilic surface: 100.289
 
 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.