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ASINEX-ZINC00891270

 MMsINC code: MMs00209492
Type: Neutral
Formula: C25H27N3O5S
SMILES:   S=C(Nc1ccccc1OC)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CC1OCCC1
InChI:   InChI=1/C25H27N3O5S/c1-30-21-7-3-2-6-19(21)27-25(34)28(15-18-5-4-8-31-18)14-17-11-16-12-22-23(33-10-9-32-22)13-20(16)26-24(17)29/h2-3,6-7,11-13,18H,4-5,8-10,14-15H2,1H3,(H,26,29)(H,27,34)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.573 g/mol  logS: -6.07653  SlogP: 4.3646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116421  Sterimol/B1: 2.47401  Sterimol/B2: 3.62109  Sterimol/B3: 7.45448
  Sterimol/B4: 9.42066  Sterimol/L: 18.0533 
 
 Surface and Volume Properties
  Accessible surface: 749.951  Positive charged surface: 545.644  Negative charged surface: 199.133  Volume: 441.625
  Hydrophobic surface: 610.503  Hydrophilic surface: 139.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.