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NCID-ZINC01737367

MMsINC code: MMs02358339

Type: Neutral
Formula: C10H10O2S
SMILES:   S(\C=C\C(O)=O)Cc1ccccc1
InChI:   InChI=1/C10H10O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -2.61873  SlogP: 2.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452137  Sterimol/B1: 2.82629  Sterimol/B2: 3.30953  Sterimol/B3: 3.61747
  Sterimol/B4: 3.61801  Sterimol/L: 14.8994 
 
 Surface and Volume Properties
  Accessible surface: 415.539  Positive charged surface: 210.319  Negative charged surface: 205.22  Volume: 189.625
  Hydrophobic surface: 273.353  Hydrophilic surface: 142.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02358340
NCID-ZINC01737367