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AURORAFEINCHEMIE-ZINC05268136

 MMsINC code: MMs00473338
Type: Neutral
Formula: C17H19N5OS
SMILES:   S(CCC(NC(=O)c1ncc(nc1)C)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C17H19N5OS/c1-11-9-19-15(10-18-11)17(23)22-14(7-8-24-2)16-20-12-5-3-4-6-13(12)21-16/h3-6,9-10,14H,7-8H2,1-2H3,(H,20,21)(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=81.4453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.439 g/mol  logS: -2.69411  SlogP: 2.98102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395045  Sterimol/B1: 2.47269  Sterimol/B2: 3.06217  Sterimol/B3: 3.63534
  Sterimol/B4: 10.8903  Sterimol/L: 16.8687 
 
 Surface and Volume Properties
  Accessible surface: 619.288  Positive charged surface: 398.044  Negative charged surface: 221.244  Volume: 323.75
  Hydrophobic surface: 494.742  Hydrophilic surface: 124.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.