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ENAMINE-ZINC07005296

 MMsINC code: MMs01719091
Type: Neutral
Formula: C14H15NO2S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(C)C
InChI:   InChI=1/C14H15NO2S/c1-10(2)9-15-12-7-3-5-11-6-4-8-13(14(11)12)18(15,16)17/h3-8,10H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -4.08543  SlogP: 3.0045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759911  Sterimol/B1: 3.27256  Sterimol/B2: 3.49628  Sterimol/B3: 4.32186
  Sterimol/B4: 5.46751  Sterimol/L: 12.9656 
 
 Surface and Volume Properties
  Accessible surface: 444.049  Positive charged surface: 238.477  Negative charged surface: 195.905  Volume: 240.5
  Hydrophobic surface: 342.246  Hydrophilic surface: 101.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.