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PUBCHEM-ZINC06017207

 MMsINC code: MMs03493241
Type: Neutral
Formula: C17H14N5O2S+
SMILES:   s1cc[n+]2cc([nH]c12)CNC(=O)c1ccccc1C(=O)c1[nH]ccn1
InChI:   InChI=1/C17H13N5O2S/c23-14(15-18-5-6-19-15)12-3-1-2-4-13(12)16(24)20-9-11-10-22-7-8-25-17(22)21-11/h1-8,10H,9H2,(H2,18,19,20,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.398 g/mol  logS: -3.96537  SlogP: 1.9654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735539  Sterimol/B1: 2.38981  Sterimol/B2: 3.61006  Sterimol/B3: 4.38672
  Sterimol/B4: 9.08791  Sterimol/L: 16.0888 
 
 Surface and Volume Properties
  Accessible surface: 601.438  Positive charged surface: 372.495  Negative charged surface: 228.944  Volume: 313.75
  Hydrophobic surface: 421.288  Hydrophilic surface: 180.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.