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NCID-ZINC05120919

MMsINC code: MMs02443126

Type: Neutral
Formula: C14H10O2S
SMILES:   s1cccc1C(=O)C1Cc2c(cccc2)C1=O
InChI:   InChI=1/C14H10O2S/c15-13-10-5-2-1-4-9(10)8-11(13)14(16)12-6-3-7-17-12/h1-7,11H,8H2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.298 g/mol  logS: -3.53606  SlogP: 2.98597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621428  Sterimol/B1: 3.08561  Sterimol/B2: 3.41494  Sterimol/B3: 3.70053
  Sterimol/B4: 4.34796  Sterimol/L: 14.2062 
 
 Surface and Volume Properties
  Accessible surface: 441.472  Positive charged surface: 207.18  Negative charged surface: 234.291  Volume: 222.125
  Hydrophobic surface: 378.881  Hydrophilic surface: 62.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02443129
NCID-ZINC05120919


MMs02443127
NCID-ZINC05120919


MMs02443128
NCID-ZINC05120919