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ENAMINE-ZINC03374679

 MMsINC code: MMs01403628
Type: Neutral
Formula: C10H13NO2S
SMILES:   S=C(N)c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C10H13NO2S/c1-3-13-8-5-4-7(10(11)14)6-9(8)12-2/h4-6H,3H2,1-2H3,(H2,11,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -3.11836  SlogP: 1.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324358  Sterimol/B1: 2.4353  Sterimol/B2: 3.3892  Sterimol/B3: 3.75282
  Sterimol/B4: 6.16049  Sterimol/L: 13.385 
 
 Surface and Volume Properties
  Accessible surface: 430.582  Positive charged surface: 282.895  Negative charged surface: 147.687  Volume: 202.75
  Hydrophobic surface: 264.917  Hydrophilic surface: 165.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.