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ASINEX-ZINC04980284

 MMsINC code: MMs00420943
Type: Neutral
Formula: C15H18N4OS
SMILES:   s1cccc1-c1nn2c(N=C(C)C(C)=C2NCCCO)c1
InChI:   InChI=1/C15H18N4OS/c1-10-11(2)17-14-9-12(13-5-3-8-21-13)18-19(14)15(10)16-6-4-7-20/h3,5,8-9,16,20H,4,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.402 g/mol  logS: -3.06621  SlogP: 2.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201507  Sterimol/B1: 2.37776  Sterimol/B2: 2.52657  Sterimol/B3: 6.39124
  Sterimol/B4: 6.65596  Sterimol/L: 14.288 
 
 Surface and Volume Properties
  Accessible surface: 541.86  Positive charged surface: 327.861  Negative charged surface: 213.999  Volume: 288.125
  Hydrophobic surface: 450.04  Hydrophilic surface: 91.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.