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ASINEX-ZINC00891290

 MMsINC code: MMs00209510
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc1OCCOc1c2)CC1OCCC1)NC(C)c1ccccc1
InChI:   InChI=1/C26H29N3O4S/c1-17(18-6-3-2-4-7-18)27-26(34)29(16-21-8-5-9-31-21)15-20-12-19-13-23-24(33-11-10-32-23)14-22(19)28-25(20)30/h2-4,6-7,12-14,17,21H,5,8-11,15-16H2,1H3,(H,27,34)(H,28,30)/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -6.2974  SlogP: 4.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968549  Sterimol/B1: 2.45031  Sterimol/B2: 5.4324  Sterimol/B3: 6.58777
  Sterimol/B4: 7.63361  Sterimol/L: 17.6561 
 
 Surface and Volume Properties
  Accessible surface: 749.997  Positive charged surface: 498.435  Negative charged surface: 246.098  Volume: 451.125
  Hydrophobic surface: 594.02  Hydrophilic surface: 155.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.