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PUBCHEM-ZINC06503194

 MMsINC code: MMs03772440
Type: Neutral
Formula: C17H17N4O2S+
SMILES:   S(=O)(=O)(NNC(=C)c1ccc(-[n+]2cc[nH]c2)cc1)c1ccccc1
InChI:   InChI=1/C17H16N4O2S/c1-14(19-20-24(22,23)17-5-3-2-4-6-17)15-7-9-16(10-8-15)21-12-11-18-13-21/h2-13,19-20H,1H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -3.83017  SlogP: 1.7452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258038  Sterimol/B1: 2.097  Sterimol/B2: 2.93115  Sterimol/B3: 3.85895
  Sterimol/B4: 8.73485  Sterimol/L: 16.83 
 
 Surface and Volume Properties
  Accessible surface: 579.087  Positive charged surface: 340.956  Negative charged surface: 238.131  Volume: 313.875
  Hydrophobic surface: 352.737  Hydrophilic surface: 226.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.