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IFLAB-ZINC05203551

 MMsINC code: MMs02079335
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(=O)(=O)(C)c1ccccc1-c1oc(nn1)NC(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H18N4O4S/c1-22(2)13-10-8-12(9-11-13)16(23)19-18-21-20-17(26-18)14-6-4-5-7-15(14)27(3,24)25/h4-11H,1-3H3,(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -5.99174  SlogP: 2.4584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117219  Sterimol/B1: 3.30719  Sterimol/B2: 3.44636  Sterimol/B3: 4.11953
  Sterimol/B4: 6.0012  Sterimol/L: 19.7856 
 
 Surface and Volume Properties
  Accessible surface: 619.306  Positive charged surface: 371.204  Negative charged surface: 248.102  Volume: 338.875
  Hydrophobic surface: 472.696  Hydrophilic surface: 146.61
 
 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.