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ENAMINE-ZINC03332963

 MMsINC code: MMs01377929
Type: Neutral
Formula: C21H24N2O4S2
SMILES:   S(=O)(=O)(CC)c1cc2nc(SCC(=O)NC(CCc3ccccc3)C)oc2cc1
InChI:   InChI=1/C21H24N2O4S2/c1-3-29(25,26)17-11-12-19-18(13-17)23-21(27-19)28-14-20(24)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-13,15H,3,9-10,14H2,1-2H3,(H,22,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=57.5354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.565 g/mol  logS: -6.63685  SlogP: 3.85097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027735  Sterimol/B1: 2.40457  Sterimol/B2: 3.97978  Sterimol/B3: 4.51924
  Sterimol/B4: 7.08192  Sterimol/L: 22.5612 
 
 Surface and Volume Properties
  Accessible surface: 744.753  Positive charged surface: 418.034  Negative charged surface: 326.719  Volume: 397.5
  Hydrophobic surface: 525.003  Hydrophilic surface: 219.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.