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PUBCHEM-ZINC06404255

 MMsINC code: MMs03708810
Type: Neutral
Formula: C18H19N6O3S+
SMILES:   s1c2c(nc1NC(=O)C[n+]1c3c([nH]c1)N(C)C(=O)N(C)C3=O)c(cc(c2)C)
C
InChI:   InChI=1/C18H18N6O3S/c1-9-5-10(2)13-11(6-9)28-17(21-13)20-12(25)7-24-8-19-15-14(24)16(26)23(4)18(27)22(15)3/h5-6,8H,7H2,1-4H3,(H,20,21,25)/p+1

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Potential Energy
Epot(MMFF94)=57.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.455 g/mol  logS: -4.58161  SlogP: 2.07564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961006  Sterimol/B1: 2.2562  Sterimol/B2: 3.03106  Sterimol/B3: 6.09913
  Sterimol/B4: 7.24395  Sterimol/L: 18.2476 
 
 Surface and Volume Properties
  Accessible surface: 648.003  Positive charged surface: 469.158  Negative charged surface: 178.845  Volume: 351.375
  Hydrophobic surface: 458.66  Hydrophilic surface: 189.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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.