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ASINEX-ZINC00831814

 MMsINC code: MMs00185562
Type: Neutral
Formula: C16H18N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C2OCCC2)cc1
InChI:   InChI=1/C16H18N4O4S/c1-11-8-9-17-16(18-11)20-25(22,23)13-6-4-12(5-7-13)19-15(21)14-3-2-10-24-14/h4-9,14H,2-3,10H2,1H3,(H,19,21)(H,17,18,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.41 g/mol  logS: -3.76182  SlogP: 1.70332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979252  Sterimol/B1: 2.34964  Sterimol/B2: 2.49321  Sterimol/B3: 5.34295
  Sterimol/B4: 8.82847  Sterimol/L: 16.0082 
 
 Surface and Volume Properties
  Accessible surface: 601.494  Positive charged surface: 388.482  Negative charged surface: 213.013  Volume: 317.25
  Hydrophobic surface: 439.516  Hydrophilic surface: 161.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.