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ASINEX-ZINC04980296

 MMsINC code: MMs00420951
Type: Tautomer
Formula: C18H25N5S
SMILES:   s1cccc1-c1nn2c(N=C(C=C2NCCCN(CC)CC)C)c1
InChI:   InChI=1/C18H25N5S/c1-4-22(5-2)10-7-9-19-17-12-14(3)20-18-13-15(21-23(17)18)16-8-6-11-24-16/h6,8,11-13,19H,4-5,7,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.499 g/mol  logS: -3.80411  SlogP: 3.8375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377258  Sterimol/B1: 2.18535  Sterimol/B2: 5.23892  Sterimol/B3: 6.55201
  Sterimol/B4: 6.75546  Sterimol/L: 17.9411 
 
 Surface and Volume Properties
  Accessible surface: 657.599  Positive charged surface: 419.378  Negative charged surface: 238.221  Volume: 347.75
  Hydrophobic surface: 558.149  Hydrophilic surface: 99.45
 
 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:


MMs00420950
ASINEX-ZINC04980296