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PUBCHEM-ZINC06909480

 MMsINC code: MMs03899858
Type: Neutral
Formula: C17H18N4OS
SMILES:   s1ccnc1NC(=O)C1(CCCC1)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H18N4OS/c22-15(21-16-18-9-10-23-16)17(7-3-4-8-17)11-14-19-12-5-1-2-6-13(12)20-14/h1-2,5-6,9-10H,3-4,7-8,11H2,(H,19,20)(H,18,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -4.35309  SlogP: 3.76097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182633  Sterimol/B1: 2.68148  Sterimol/B2: 3.84478  Sterimol/B3: 3.91906
  Sterimol/B4: 8.6442  Sterimol/L: 13.7165 
 
 Surface and Volume Properties
  Accessible surface: 539.992  Positive charged surface: 349.077  Negative charged surface: 190.915  Volume: 301.25
  Hydrophobic surface: 483.953  Hydrophilic surface: 56.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.