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ASINEX-ZINC01372151

 MMsINC code: MMs00250571
Type: Neutral
Formula: C19H18N4OS3
SMILES:   s1c2nc(nc(SCC(=O)Nc3sc4c(n3)cccc4)c2c(C)c1C)CC
InChI:   InChI=1/C19H18N4OS3/c1-4-14-21-17(16-10(2)11(3)26-18(16)22-14)25-9-15(24)23-19-20-12-7-5-6-8-13(12)27-19/h5-8H,4,9H2,1-3H3,(H,20,23,24)

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Potential Energy
Epot(MMFF94)=77.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.578 g/mol  logS: -7.83653  SlogP: 5.21101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120861  Sterimol/B1: 2.0497  Sterimol/B2: 2.56878  Sterimol/B3: 3.46602
  Sterimol/B4: 10.103  Sterimol/L: 19.5922 
 
 Surface and Volume Properties
  Accessible surface: 683.205  Positive charged surface: 378.683  Negative charged surface: 298.006  Volume: 367.125
  Hydrophobic surface: 520.404  Hydrophilic surface: 162.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.