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ENAMINE-ZINC02653508

 MMsINC code: MMs01277039
Type: Neutral
Formula: C25H22N4O4S
SMILES:   S(=O)(=O)(N1c2nc3c(nc2N(C1)c1cc(ccc1)C(=O)C)cccc3)c1ccc(OCC)
cc1
InChI:   InChI=1/C25H22N4O4S/c1-3-33-20-11-13-21(14-12-20)34(31,32)29-16-28(19-8-6-7-18(15-19)17(2)30)24-25(29)27-23-10-5-4-9-22(23)26-24/h4-15H,3,16H2,1-2H3

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Potential Energy
Epot(MMFF94)=116.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.541 g/mol  logS: -5.33949  SlogP: 4.5356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11597  Sterimol/B1: 2.45485  Sterimol/B2: 4.40529  Sterimol/B3: 7.81224
  Sterimol/B4: 9.83936  Sterimol/L: 19.1436 
 
 Surface and Volume Properties
  Accessible surface: 739.265  Positive charged surface: 418.44  Negative charged surface: 320.825  Volume: 431.5
  Hydrophobic surface: 576.229  Hydrophilic surface: 163.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.