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ASINEX-ZINC00917406

 MMsINC code: MMs00219252
Type: Neutral
Formula: C18H16N6O3S
SMILES:   s1cc(nc1NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O)-c1ccccc1
InChI:   InChI=1/C18H16N6O3S/c1-22-15-14(16(26)23(2)18(22)27)24(10-19-15)8-13(25)21-17-20-12(9-28-17)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,20,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.431 g/mol  logS: -4.55131  SlogP: 2.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620036  Sterimol/B1: 2.64237  Sterimol/B2: 4.56711  Sterimol/B3: 5.11565
  Sterimol/B4: 5.67511  Sterimol/L: 19.888 
 
 Surface and Volume Properties
  Accessible surface: 640.645  Positive charged surface: 420.317  Negative charged surface: 220.328  Volume: 344.875
  Hydrophobic surface: 492.709  Hydrophilic surface: 147.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.