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ASINEX-ZINC01326832

 MMsINC code: MMs00235579
Type: Neutral
Formula: C16H20N6O2S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC=2n3ncnc3N=C(C=2)CCC)cc1
InChI:   InChI=1/C16H20N6O2S/c1-4-5-13-10-15(22-16(20-13)17-11-18-22)19-12-6-8-14(9-7-12)25(23,24)21(2)3/h6-11,19H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.442 g/mol  logS: -3.93965  SlogP: 2.3251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941236  Sterimol/B1: 2.50844  Sterimol/B2: 3.5799  Sterimol/B3: 4.77887
  Sterimol/B4: 7.70971  Sterimol/L: 17.8157 
 
 Surface and Volume Properties
  Accessible surface: 609.712  Positive charged surface: 430.16  Negative charged surface: 179.552  Volume: 329
  Hydrophobic surface: 419.712  Hydrophilic surface: 190
 
 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.