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IBS-ZINC06760298

 MMsINC code: MMs01970791
Type: Neutral
Formula: C18H15ClN2O4S
SMILES:   Clc1cc(N2C(=O)c3sc4CCCCc4c3N(CC(O)=O)C2=O)ccc1
InChI:   InChI=1/C18H15ClN2O4S/c19-10-4-3-5-11(8-10)21-17(24)16-15(20(18(21)25)9-14(22)23)12-6-1-2-7-13(12)26-16/h3-5,8H,1-2,6-7,9H2,(H,22,23)

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Potential Energy
Epot(MMFF94)=82.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.847 g/mol  logS: -5.17539  SlogP: 3.95164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613927  Sterimol/B1: 2.25399  Sterimol/B2: 3.73959  Sterimol/B3: 4.91919
  Sterimol/B4: 7.0148  Sterimol/L: 16.1477 
 
 Surface and Volume Properties
  Accessible surface: 579.414  Positive charged surface: 293.843  Negative charged surface: 285.571  Volume: 320.625
  Hydrophobic surface: 429.921  Hydrophilic surface: 149.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01970792
IBS-ZINC06760298