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ASINEX-ZINC02272061

 MMsINC code: MMs00267040
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(=O)(=O)(NNC(=O)c1oc2c(c1)cccc2)c1ccc(OCCCC)cc1
InChI:   InChI=1/C19H20N2O5S/c1-2-3-12-25-15-8-10-16(11-9-15)27(23,24)21-20-19(22)18-13-14-6-4-5-7-17(14)26-18/h4-11,13,21H,2-3,12H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=94.4365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -6.25072  SlogP: 3.235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274746  Sterimol/B1: 3.09045  Sterimol/B2: 3.65988  Sterimol/B3: 3.87656
  Sterimol/B4: 10.1228  Sterimol/L: 18.1739 
 
 Surface and Volume Properties
  Accessible surface: 673.738  Positive charged surface: 382.371  Negative charged surface: 285.841  Volume: 349.5
  Hydrophobic surface: 505.653  Hydrophilic surface: 168.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.