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CHEMBRIDGE-ZINC00309798

 MMsINC code: MMs00605982
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1ccccc1C(=O)NC(=S)Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C16H13ClN2O3S/c1-9-6-7-10(15(21)22)8-13(9)18-16(23)19-14(20)11-4-2-3-5-12(11)17/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)

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Potential Energy
Epot(MMFF94)=126.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.81 g/mol  logS: -5.68252  SlogP: 3.47342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281051  Sterimol/B1: 2.07122  Sterimol/B2: 3.14544  Sterimol/B3: 3.39618
  Sterimol/B4: 7.93513  Sterimol/L: 16.605 
 
 Surface and Volume Properties
  Accessible surface: 559.416  Positive charged surface: 272.175  Negative charged surface: 287.241  Volume: 298.75
  Hydrophobic surface: 378.1  Hydrophilic surface: 181.316
 
 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


MMs00605983
CHEMBRIDGE-ZINC00309798