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PUBCHEM-ZINC06383575

 MMsINC code: MMs03698960
Type: Neutral
Formula: C19H18N5O3S+
SMILES:   s1cc[n+]2c1[nH]c(C)c2C(=O)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1
InChI:   InChI=1/C19H17N5O3S/c1-11-15(23-9-10-28-19(23)20-11)16(25)17(26)21-14-12(2)22(3)24(18(14)27)13-7-5-4-6-8-13/h4-10H,1-3H3,(H,21,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.451 g/mol  logS: -4.78979  SlogP: 1.54732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867288  Sterimol/B1: 2.51709  Sterimol/B2: 3.45242  Sterimol/B3: 5.17488
  Sterimol/B4: 7.83859  Sterimol/L: 16.331 
 
 Surface and Volume Properties
  Accessible surface: 653.067  Positive charged surface: 378.648  Negative charged surface: 274.419  Volume: 357
  Hydrophobic surface: 516.975  Hydrophilic surface: 136.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.