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PUBCHEM-ZINC01854113

 MMsINC code: MMs02827385
Type: Neutral
Formula: C17H18N4O2S
SMILES:   s1c(nnc1N1C(=O)/C(/N=C1C)=C/c1ccc(OC)cc1)CCC
InChI:   InChI=1/C17H18N4O2S/c1-4-5-15-19-20-17(24-15)21-11(2)18-14(16(21)22)10-12-6-8-13(23-3)9-7-12/h6-10H,4-5H2,1-3H3/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -5.1564  SlogP: 3.30527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285273  Sterimol/B1: 2.56953  Sterimol/B2: 2.86608  Sterimol/B3: 3.20092
  Sterimol/B4: 9.42173  Sterimol/L: 17.4904 
 
 Surface and Volume Properties
  Accessible surface: 607.152  Positive charged surface: 395.699  Negative charged surface: 211.453  Volume: 320.5
  Hydrophobic surface: 493.884  Hydrophilic surface: 113.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02827386
PUBCHEM-ZINC01854113


MMs02827387
PUBCHEM-ZINC01854113