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ASINEX-ZINC00895246

 MMsINC code: MMs00211084
Type: Neutral
Formula: C27H28N4O3S
SMILES:   S=C(N(Cc1cc2cc(OC)c(OC)cc2nc1O)Cc1cccnc1)NC(C)c1ccccc1
InChI:   InChI=1/C27H28N4O3S/c1-18(20-9-5-4-6-10-20)29-27(35)31(16-19-8-7-11-28-15-19)17-22-12-21-13-24(33-2)25(34-3)14-23(21)30-26(22)32/h4-15,18H,16-17H2,1-3H3,(H,29,35)(H,30,32)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.612 g/mol  logS: -5.9633  SlogP: 5.6188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134543  Sterimol/B1: 2.61943  Sterimol/B2: 5.54275  Sterimol/B3: 6.72614
  Sterimol/B4: 8.94803  Sterimol/L: 17.1005 
 
 Surface and Volume Properties
  Accessible surface: 768.635  Positive charged surface: 506.826  Negative charged surface: 256.678  Volume: 467.625
  Hydrophobic surface: 603.655  Hydrophilic surface: 164.98
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.