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ENAMINE-ZINC03445433

 MMsINC code: MMs01447041
Type: Neutral
Formula: C20H22N6O4S2
SMILES:   S(C(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C)c1nnnn1-c1ccccc1
InChI:   InChI=1/C20H22N6O4S2/c1-15(31-20-22-23-24-26(20)17-5-3-2-4-6-17)19(27)21-16-7-9-18(10-8-16)32(28,29)25-11-13-30-14-12-25/h2-10,15H,11-14H2,1H3,(H,21,27)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=129.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.566 g/mol  logS: -5.20515  SlogP: 1.8025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240249  Sterimol/B1: 2.2651  Sterimol/B2: 3.27874  Sterimol/B3: 3.98318
  Sterimol/B4: 8.42622  Sterimol/L: 21.5269 
 
 Surface and Volume Properties
  Accessible surface: 731.288  Positive charged surface: 406.345  Negative charged surface: 291.387  Volume: 408
  Hydrophobic surface: 551.305  Hydrophilic surface: 179.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.