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ENAMINE-ZINC06510034

MMsINC code: MMs01666471

Type: Neutral
Formula: C19H18N4O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(NC(=O)C2=NNC(=O)C=C2)ccc1C
InChI:   InChI=1/C19H18N4O5S/c1-12-3-4-14(20-19(25)16-9-10-18(24)22-21-16)11-17(12)29(26,27)23-13-5-7-15(28-2)8-6-13/h3-11,23H,1-2H3,(H,20,25)(H,22,24)

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Potential Energy
Epot(MMFF94)=113.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.442 g/mol  logS: -4.82493  SlogP: 1.78492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141372  Sterimol/B1: 2.44841  Sterimol/B2: 3.70736  Sterimol/B3: 4.72204
  Sterimol/B4: 10.9857  Sterimol/L: 15.4539 
 
 Surface and Volume Properties
  Accessible surface: 647.424  Positive charged surface: 374.954  Negative charged surface: 272.471  Volume: 355.375
  Hydrophobic surface: 414.55  Hydrophilic surface: 232.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.