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ASINEX-ZINC00914100

 MMsINC code: MMs00217379
Type: Neutral
Formula: C26H25N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(ccc2NC1=O)CC)Cc1cccnc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C26H25N3O5S/c1-2-18-5-7-23-20(12-18)13-21(26(30)28-23)17-29(16-19-4-3-9-27-15-19)35(31,32)22-6-8-24-25(14-22)34-11-10-33-24/h3-9,12-15H,2,10-11,16-17H2,1H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=84.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.568 g/mol  logS: -5.68118  SlogP: 3.90817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205747  Sterimol/B1: 2.2918  Sterimol/B2: 3.29985  Sterimol/B3: 8.09708
  Sterimol/B4: 8.10268  Sterimol/L: 16.3788 
 
 Surface and Volume Properties
  Accessible surface: 687.309  Positive charged surface: 453.245  Negative charged surface: 234.064  Volume: 446.375
  Hydrophobic surface: 510.504  Hydrophilic surface: 176.805
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.