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ASINEX-ZINC04980831

 MMsINC code: MMs00421149
Type: Tautomer
Formula: C18H25N5S
SMILES:   s1cccc1-c1nn2c(N=C(C)C(CC)=C2NCCCN(C)C)c1
InChI:   InChI=1/C18H25N5S/c1-5-14-13(2)20-17-12-15(16-8-6-11-24-16)21-23(17)18(14)19-9-7-10-22(3)4/h6,8,11-12,19H,5,7,9-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.499 g/mol  logS: -3.68186  SlogP: 3.8375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476469  Sterimol/B1: 2.13287  Sterimol/B2: 2.57014  Sterimol/B3: 4.45921
  Sterimol/B4: 12.0861  Sterimol/L: 15.366 
 
 Surface and Volume Properties
  Accessible surface: 630.166  Positive charged surface: 421.145  Negative charged surface: 209.021  Volume: 344.875
  Hydrophobic surface: 567.33  Hydrophilic surface: 62.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00421148
ASINEX-ZINC04980831