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ENAMINE-ZINC03352966

 MMsINC code: MMs01390768
Type: Neutral
Formula: C21H22N4O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)C(Oc2nncc3c2cccc3)C)cc1
InChI:   InChI=1/C21H22N4O4S/c1-15(29-21-19-7-3-2-6-16(19)14-22-24-21)20(26)23-17-8-10-18(11-9-17)30(27,28)25-12-4-5-13-25/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,23,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.497 g/mol  logS: -5.14866  SlogP: 2.8203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431673  Sterimol/B1: 2.21167  Sterimol/B2: 2.35741  Sterimol/B3: 6.55345
  Sterimol/B4: 6.86959  Sterimol/L: 21.0367 
 
 Surface and Volume Properties
  Accessible surface: 692.905  Positive charged surface: 414.76  Negative charged surface: 266.872  Volume: 384.25
  Hydrophobic surface: 538.757  Hydrophilic surface: 154.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.