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ASINEX-ZINC00892810

 MMsINC code: MMs00210389
Type: Neutral
Formula: C17H16N6O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O)C
InChI:   InChI=1/C17H16N6O3S/c1-9-4-5-10-11(6-9)27-16(19-10)20-12(24)7-23-8-18-14-13(23)15(25)22(3)17(26)21(14)2/h4-6,8H,7H2,1-3H3,(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.42 g/mol  logS: -4.44553  SlogP: 2.34812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941655  Sterimol/B1: 3.47275  Sterimol/B2: 3.91774  Sterimol/B3: 4.85562
  Sterimol/B4: 6.16829  Sterimol/L: 18.0246 
 
 Surface and Volume Properties
  Accessible surface: 626.52  Positive charged surface: 423.771  Negative charged surface: 202.748  Volume: 332.25
  Hydrophobic surface: 470.663  Hydrophilic surface: 155.857
 
 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.