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PUBCHEM-ZINC03756951

 MMsINC code: MMs03071554
Type: Neutral
Formula: C16H12ClNO2S
SMILES:   Clc1sc(cc1)-c1nc2c(c(c1)C(O)=O)c(cc(c2)C)C
InChI:   InChI=1/C16H12ClNO2S/c1-8-5-9(2)15-10(16(19)20)7-11(18-12(15)6-8)13-3-4-14(17)21-13/h3-7H,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.796 g/mol  logS: -5.95394  SlogP: 4.93174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171951  Sterimol/B1: 2.31595  Sterimol/B2: 2.60579  Sterimol/B3: 2.94018
  Sterimol/B4: 9.07268  Sterimol/L: 15.308 
 
 Surface and Volume Properties
  Accessible surface: 515.885  Positive charged surface: 225.579  Negative charged surface: 285.652  Volume: 276.25
  Hydrophobic surface: 419.157  Hydrophilic surface: 96.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03071555
PUBCHEM-ZINC03756951