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TIMTEC-ZINC00851804

 MMsINC code: MMs03946593
Type: Neutral
Formula: C16H15N6O3S+
SMILES:   s1c2c(nc1NC(=O)C[n+]1c3c([nH]c1)N(C)C(=O)N(C)C3=O)cccc2
InChI:   InChI=1/C16H14N6O3S/c1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h3-6,8H,7H2,1-2H3,(H,18,19,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.401 g/mol  logS: -3.94722  SlogP: 1.4588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096423  Sterimol/B1: 2.57063  Sterimol/B2: 4.77669  Sterimol/B3: 5.49618
  Sterimol/B4: 5.59936  Sterimol/L: 17.7866 
 
 Surface and Volume Properties
  Accessible surface: 594.445  Positive charged surface: 418.569  Negative charged surface: 175.876  Volume: 317
  Hydrophobic surface: 392.119  Hydrophilic surface: 202.326
 
 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.