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CHEMBRIDGE-ZINC00311119

 MMsINC code: MMs00606401
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1cc(NC(=S)NC(=O)c2ccc(cc2)C)ccc1C(O)=O
InChI:   InChI=1/C16H13ClN2O3S/c1-9-2-4-10(5-3-9)14(20)19-16(23)18-11-6-7-12(15(21)22)13(17)8-11/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.81 g/mol  logS: -5.99597  SlogP: 3.47342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135258  Sterimol/B1: 3.16164  Sterimol/B2: 3.22326  Sterimol/B3: 3.45391
  Sterimol/B4: 4.94432  Sterimol/L: 19.4173 
 
 Surface and Volume Properties
  Accessible surface: 569.93  Positive charged surface: 281.464  Negative charged surface: 288.466  Volume: 298.75
  Hydrophobic surface: 376.592  Hydrophilic surface: 193.338
 
 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


MMs00606402
CHEMBRIDGE-ZINC00311119