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ENAMINE-ZINC03446939

 MMsINC code: MMs01448064
Type: Neutral
Formula: C17H18N2O4S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NCC1OCCC1
InChI:   InChI=1/C17H18N2O4S/c20-16(18-10-13-6-3-9-23-13)11-19-14-7-1-4-12-5-2-8-15(17(12)14)24(19,21)22/h1-2,4-5,7-8,13H,3,6,9-11H2,(H,18,20)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -4.22227  SlogP: 1.6437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527623  Sterimol/B1: 2.54734  Sterimol/B2: 3.2359  Sterimol/B3: 3.88464
  Sterimol/B4: 7.2095  Sterimol/L: 17.3826 
 
 Surface and Volume Properties
  Accessible surface: 576.137  Positive charged surface: 351.996  Negative charged surface: 213.069  Volume: 306.625
  Hydrophobic surface: 460.06  Hydrophilic surface: 116.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.