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ASINEX-ZINC00891278

 MMsINC code: MMs00209500
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S=C(Nc1ccc(cc1C)C)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CC1OCCC1
InChI:   InChI=1/C26H29N3O4S/c1-16-5-6-21(17(2)10-16)28-26(34)29(15-20-4-3-7-31-20)14-19-11-18-12-23-24(33-9-8-32-23)13-22(18)27-25(19)30/h5-6,10-13,20H,3-4,7-9,14-15H2,1-2H3,(H,27,30)(H,28,34)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -6.66054  SlogP: 4.97284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935425  Sterimol/B1: 2.04361  Sterimol/B2: 3.9407  Sterimol/B3: 5.05923
  Sterimol/B4: 12.1712  Sterimol/L: 17.7758 
 
 Surface and Volume Properties
  Accessible surface: 759.109  Positive charged surface: 526.431  Negative charged surface: 227.429  Volume: 449.75
  Hydrophobic surface: 630.119  Hydrophilic surface: 128.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.