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NCID-ZINC01755389

MMsINC code: MMs02364328

Type: Neutral
Formula: C15H12O2S
SMILES:   s1cccc1C1(OC(=O)C(C1)=C)c1ccccc1
InChI:   InChI=1/C15H12O2S/c1-11-10-15(17-14(11)16,13-8-5-9-18-13)12-6-3-2-4-7-12/h2-9H,1,10H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.325 g/mol  logS: -3.87776  SlogP: 3.8063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334658  Sterimol/B1: 2.097  Sterimol/B2: 3.72434  Sterimol/B3: 4.46522
  Sterimol/B4: 8.95331  Sterimol/L: 11.0322 
 
 Surface and Volume Properties
  Accessible surface: 459.736  Positive charged surface: 212.224  Negative charged surface: 247.512  Volume: 242.625
  Hydrophobic surface: 368.931  Hydrophilic surface: 90.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.