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CHEMBRIDGE-ZINC04679828

 MMsINC code: MMs00776273
Type: Neutral
Formula: C13H15ClN2O3S
SMILES:   Clc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1C(O)=O
InChI:   InChI=1/C13H15ClN2O3S/c1-13(2,3)11(19)16-12(20)15-7-4-5-9(14)8(6-7)10(17)18/h4-6H,1-3H3,(H,17,18)(H2,15,16,19,20)

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Potential Energy
Epot(MMFF94)=109.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.793 g/mol  logS: -4.36682  SlogP: 2.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495881  Sterimol/B1: 2.71458  Sterimol/B2: 3.86829  Sterimol/B3: 4.27059
  Sterimol/B4: 5.78508  Sterimol/L: 15.7548 
 
 Surface and Volume Properties
  Accessible surface: 527.025  Positive charged surface: 282.322  Negative charged surface: 244.703  Volume: 272.625
  Hydrophobic surface: 294.838  Hydrophilic surface: 232.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00776274
CHEMBRIDGE-ZINC04679828