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ENAMINE-ZINC04242827

 MMsINC code: MMs01536794
Type: Neutral
Formula: C16H14ClNO3S
SMILES:   Clc1sc(cc1)C(OCC(=O)N1c2c(CC1C)cccc2)=O
InChI:   InChI=1/C16H14ClNO3S/c1-10-8-11-4-2-3-5-12(11)18(10)15(19)9-21-16(20)13-6-7-14(17)22-13/h2-7,10H,8-9H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=80.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.811 g/mol  logS: -5.02035  SlogP: 3.53607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194131  Sterimol/B1: 2.23864  Sterimol/B2: 2.43603  Sterimol/B3: 3.59007
  Sterimol/B4: 8.13726  Sterimol/L: 16.9517 
 
 Surface and Volume Properties
  Accessible surface: 557.936  Positive charged surface: 257.829  Negative charged surface: 300.107  Volume: 290.25
  Hydrophobic surface: 468.873  Hydrophilic surface: 89.063
 
 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.