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ASINEX-ZINC00928139

 MMsINC code: MMs00223357
Type: Neutral
Formula: C25H29N3O4S
SMILES:   S=C(N(Cc1ccccc1OC)Cc1cc2c(nc1O)cc(OC)cc2)NCC1OCCC1
InChI:   InChI=1/C25H29N3O4S/c1-30-20-10-9-17-12-19(24(29)27-22(17)13-20)16-28(15-18-6-3-4-8-23(18)31-2)25(33)26-14-21-7-5-11-32-21/h3-4,6,8-10,12-13,21H,5,7,11,14-16H2,1-2H3,(H,26,33)(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.59 g/mol  logS: -5.82135  SlogP: 4.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063748  Sterimol/B1: 3.35712  Sterimol/B2: 4.48206  Sterimol/B3: 4.82273
  Sterimol/B4: 9.22668  Sterimol/L: 18.7377 
 
 Surface and Volume Properties
  Accessible surface: 720.686  Positive charged surface: 505.523  Negative charged surface: 210.334  Volume: 444.125
  Hydrophobic surface: 594.548  Hydrophilic surface: 126.138
 
 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.