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CHEMBRIDGE-ZINC00311062

 MMsINC code: MMs00606376
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1ccccc1C(=O)NC(=S)Nc1cccc(C(O)=O)c1C
InChI:   InChI=1/C16H13ClN2O3S/c1-9-10(15(21)22)6-4-8-13(9)18-16(23)19-14(20)11-5-2-3-7-12(11)17/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)

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Potential Energy
Epot(MMFF94)=144.654 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: 0.0244562  Sterimol/B1: 2.10272  Sterimol/B2: 3.12008  Sterimol/B3: 3.19122
  Sterimol/B4: 6.61434  Sterimol/L: 17.665 
 
 Surface and Volume Properties
  Accessible surface: 551.777  Positive charged surface: 270.747  Negative charged surface: 281.03  Volume: 294.5
  Hydrophobic surface: 378.116  Hydrophilic surface: 173.661
 
 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


MMs00606377
CHEMBRIDGE-ZINC00311062