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ASINEX-ZINC05001847

 MMsINC code: MMs00431133
Type: Neutral
Formula: C14H14N4O2S
SMILES:   s1ccnc1NC(=O)c1cc2NC(=O)N(c2cc1)C(C)C
InChI:   InChI=1/C14H14N4O2S/c1-8(2)18-11-4-3-9(7-10(11)16-14(18)20)12(19)17-13-15-5-6-21-13/h3-8H,1-2H3,(H,16,20)(H,15,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.358 g/mol  logS: -3.59634  SlogP: 3.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291309  Sterimol/B1: 2.37481  Sterimol/B2: 2.77359  Sterimol/B3: 4.87442
  Sterimol/B4: 5.27495  Sterimol/L: 16.6907 
 
 Surface and Volume Properties
  Accessible surface: 518.067  Positive charged surface: 309.291  Negative charged surface: 208.776  Volume: 270.875
  Hydrophobic surface: 342.158  Hydrophilic surface: 175.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.