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ASINEX-ZINC04436496

 MMsINC code: MMs00336048
Type: Neutral
Formula: C17H19N5O3S2
SMILES:   s1c(nnc1SCC=1NC(=O)NC(C=1C(OC)=O)c1ccc(cc1C)C)N
InChI:   InChI=1/C17H19N5O3S2/c1-8-4-5-10(9(2)6-8)13-12(14(23)25-3)11(19-16(24)20-13)7-26-17-22-21-15(18)27-17/h4-6,13H,7H2,1-3H3,(H2,18,21)(H2,19,20,24)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.503 g/mol  logS: -6.53461  SlogP: 2.40594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218604  Sterimol/B1: 2.23119  Sterimol/B2: 4.83535  Sterimol/B3: 6.4256
  Sterimol/B4: 7.03199  Sterimol/L: 17.096 
 
 Surface and Volume Properties
  Accessible surface: 638.796  Positive charged surface: 372.109  Negative charged surface: 266.686  Volume: 353.125
  Hydrophobic surface: 365.717  Hydrophilic surface: 273.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.