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PUBCHEM-ZINC03748997

 MMsINC code: MMs03069409
Type: Neutral
Formula: C12H6Cl2N2O2S
SMILES:   Clc1cc(ccc1Cl)C=1n2cc(nc2SC=1)C(O)=O
InChI:   InChI=1/C12H6Cl2N2O2S/c13-7-2-1-6(3-8(7)14)10-5-19-12-15-9(11(17)18)4-16(10)12/h1-5H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.164 g/mol  logS: -4.7563  SlogP: 3.65779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088215  Sterimol/B1: 2.44648  Sterimol/B2: 4.76773  Sterimol/B3: 4.95704
  Sterimol/B4: 5.4059  Sterimol/L: 14.3605 
 
 Surface and Volume Properties
  Accessible surface: 478.728  Positive charged surface: 167.255  Negative charged surface: 311.474  Volume: 243.375
  Hydrophobic surface: 331.379  Hydrophilic surface: 147.349
 
 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


MMs03069410
PUBCHEM-ZINC03748997