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ASINEX-ZINC04511280

 MMsINC code: MMs00345924
Type: Neutral
Formula: C13H14N6O2S
SMILES:   S(CC(=O)Nc1cc2N(C)C(=O)N(c2cc1)C)c1[nH]ncn1
InChI:   InChI=1/C13H14N6O2S/c1-18-9-4-3-8(5-10(9)19(2)13(18)21)16-11(20)6-22-12-14-7-15-17-12/h3-5,7H,6H2,1-2H3,(H,16,20)(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.361 g/mol  logS: -3.61264  SlogP: 1.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158572  Sterimol/B1: 2.34523  Sterimol/B2: 3.0832  Sterimol/B3: 3.46609
  Sterimol/B4: 6.0507  Sterimol/L: 17.835 
 
 Surface and Volume Properties
  Accessible surface: 550.183  Positive charged surface: 390.303  Negative charged surface: 159.88  Volume: 277.375
  Hydrophobic surface: 306.119  Hydrophilic surface: 244.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.