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PUBCHEM-ZINC03082388

 MMsINC code: MMs02991281
Type: Neutral
Formula: C17H18N6OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CCCC)/C/1=N\c1[nH]ncn1
InChI:   InChI=1/C17H18N6OS2/c1-3-4-9-23-14(24)13(26-17(23)20-16-18-10-19-21-16)15-22(2)11-7-5-6-8-12(11)25-15/h5-8,10H,3-4,9H2,1-2H3,(H,18,19,21)/b15-13-,20-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.504 g/mol  logS: -5.79763  SlogP: 3.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327851  Sterimol/B1: 2.11079  Sterimol/B2: 2.52001  Sterimol/B3: 4.0025
  Sterimol/B4: 7.6635  Sterimol/L: 17.32 
 
 Surface and Volume Properties
  Accessible surface: 585.318  Positive charged surface: 349.481  Negative charged surface: 235.837  Volume: 339
  Hydrophobic surface: 347.383  Hydrophilic surface: 237.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.