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ASINEX-ZINC00806880

 MMsINC code: MMs00173117
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ncccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H25N3O5S/c1-27-18-7-6-17(13-19(18)28-2)29(25,26)23-11-8-15(9-12-23)20(24)22-14-16-5-3-4-10-21-16/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=73.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -2.54331  SlogP: 2.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12513  Sterimol/B1: 2.3263  Sterimol/B2: 4.94725  Sterimol/B3: 5.0406
  Sterimol/B4: 9.72129  Sterimol/L: 17.3843 
 
 Surface and Volume Properties
  Accessible surface: 682.284  Positive charged surface: 492.55  Negative charged surface: 189.734  Volume: 382.75
  Hydrophobic surface: 553.431  Hydrophilic surface: 128.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.