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ENAMINE-ZINC06634575

 MMsINC code: MMs01688091
Type: Neutral
Formula: C10H9NO3S
SMILES:   s1cccc1C=1OC(=O)/C(/N=1)=C/OCC
InChI:   InChI=1/C10H9NO3S/c1-2-13-6-7-10(12)14-9(11-7)8-4-3-5-15-8/h3-6H,2H2,1H3/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.252 g/mol  logS: -3.2106  SlogP: 1.9294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00991128  Sterimol/B1: 2.37468  Sterimol/B2: 2.37581  Sterimol/B3: 2.6594
  Sterimol/B4: 6.90161  Sterimol/L: 14.5907 
 
 Surface and Volume Properties
  Accessible surface: 442.08  Positive charged surface: 227.629  Negative charged surface: 214.452  Volume: 197
  Hydrophobic surface: 325.618  Hydrophilic surface: 116.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.