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ASINEX-ZINC00879634

 MMsINC code: MMs00205297
Type: Neutral
Formula: C24H28N4O2S
SMILES:   S=C(NC1CCCCC1)N(Cc1cc2c(nc1O)cc(OC)cc2)Cc1cccnc1
InChI:   InChI=1/C24H28N4O2S/c1-30-21-10-9-18-12-19(23(29)27-22(18)13-21)16-28(15-17-6-5-11-25-14-17)24(31)26-20-7-3-2-4-8-20/h5-6,9-14,20H,2-4,7-8,15-16H2,1H3,(H,26,31)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.58 g/mol  logS: -5.28895  SlogP: 5.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960151  Sterimol/B1: 2.47784  Sterimol/B2: 5.06936  Sterimol/B3: 5.92015
  Sterimol/B4: 8.66416  Sterimol/L: 17.1143 
 
 Surface and Volume Properties
  Accessible surface: 708.729  Positive charged surface: 491.142  Negative charged surface: 211.835  Volume: 421.25
  Hydrophobic surface: 550.054  Hydrophilic surface: 158.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.