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PUBCHEM-ZINC02001010

 MMsINC code: MMs02843293
Type: Neutral
Formula: C10H13NO3S
SMILES:   S=C(N)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C10H13NO3S/c1-12-7-4-6(10(11)15)5-8(13-2)9(7)14-3/h4-5H,1-3H3,(H2,11,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.84153  SlogP: 1.3466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758015  Sterimol/B1: 2.77298  Sterimol/B2: 2.9269  Sterimol/B3: 5.10965
  Sterimol/B4: 6.69035  Sterimol/L: 10.8602 
 
 Surface and Volume Properties
  Accessible surface: 442.689  Positive charged surface: 328.679  Negative charged surface: 114.009  Volume: 209.75
  Hydrophobic surface: 295.431  Hydrophilic surface: 147.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.