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ASINEX-ZINC01378085

 MMsINC code: MMs00251526
Type: Neutral
Formula: C20H20N2O4S
SMILES:   s1cccc1CN(CC1=Cc2c(NC1=O)cc1OCCOc1c2)C(=O)CC
InChI:   InChI=1/C20H20N2O4S/c1-2-19(23)22(12-15-4-3-7-27-15)11-14-8-13-9-17-18(26-6-5-25-17)10-16(13)21-20(14)24/h3-4,7-10H,2,5-6,11-12H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.32466  SlogP: 3.56  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428672  Sterimol/B1: 2.28124  Sterimol/B2: 3.18627  Sterimol/B3: 3.62748
  Sterimol/B4: 9.43304  Sterimol/L: 17.1483 
 
 Surface and Volume Properties
  Accessible surface: 620.02  Positive charged surface: 402.077  Negative charged surface: 217.943  Volume: 349.125
  Hydrophobic surface: 493.89  Hydrophilic surface: 126.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.