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ASINEX-ZINC02758820

 MMsINC code: MMs00277632
Type: Neutral
Formula: C19H26N2O4S
SMILES:   s1c(C(=O)NC2CCCCC2)c(C)c(C(OCC)=O)c1NC(=O)C1CC1
InChI:   InChI=1/C19H26N2O4S/c1-3-25-19(24)14-11(2)15(17(23)20-13-7-5-4-6-8-13)26-18(14)21-16(22)12-9-10-12/h12-13H,3-10H2,1-2H3,(H,20,23)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -4.50044  SlogP: 3.64422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507428  Sterimol/B1: 2.13537  Sterimol/B2: 2.21095  Sterimol/B3: 4.91157
  Sterimol/B4: 10.5431  Sterimol/L: 17.1341 
 
 Surface and Volume Properties
  Accessible surface: 680.318  Positive charged surface: 454.292  Negative charged surface: 226.026  Volume: 361
  Hydrophobic surface: 521.32  Hydrophilic surface: 158.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.