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PUBCHEM-ZINC02890672

 MMsINC code: MMs02955063
Type: Neutral
Formula: C14H8BrNO2S
SMILES:   Brc1sc(cc1)\C=C(\C#N)/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H8BrNO2S/c15-13-6-5-12(19-13)7-11(8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.193 g/mol  logS: -5.19684  SlogP: 4.27298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427422  Sterimol/B1: 2.20587  Sterimol/B2: 3.24009  Sterimol/B3: 4.01512
  Sterimol/B4: 4.83114  Sterimol/L: 16.9576 
 
 Surface and Volume Properties
  Accessible surface: 505.774  Positive charged surface: 194.508  Negative charged surface: 311.266  Volume: 260.375
  Hydrophobic surface: 357.456  Hydrophilic surface: 148.318
 
 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


MMs02955064
PUBCHEM-ZINC02890672