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ASINEX-ZINC00891276

 MMsINC code: MMs00209497
Type: Neutral
Formula: C25H27N3O4S
SMILES:   S=C(Nc1cc(ccc1)C)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CC1OCCC1
InChI:   InChI=1/C25H27N3O4S/c1-16-4-2-5-19(10-16)26-25(33)28(15-20-6-3-7-30-20)14-18-11-17-12-22-23(32-9-8-31-22)13-21(17)27-24(18)29/h2,4-5,10-13,20H,3,6-9,14-15H2,1H3,(H,26,33)(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.574 g/mol  logS: -6.50007  SlogP: 4.66442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910398  Sterimol/B1: 2.17363  Sterimol/B2: 2.51561  Sterimol/B3: 6.0725
  Sterimol/B4: 11.5963  Sterimol/L: 18.0001 
 
 Surface and Volume Properties
  Accessible surface: 747.917  Positive charged surface: 520.468  Negative charged surface: 221.481  Volume: 435.5
  Hydrophobic surface: 613.288  Hydrophilic surface: 134.629
 
 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.