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ENAMINE-ZINC01015791

 MMsINC code: MMs01237431
Type: Neutral
Formula: C24H30N2O5S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)CCCC
1
InChI:   InChI=1/C24H30N2O5S2/c1-3-31-24(28)21-18-8-4-5-10-20(18)32-23(21)25-22(27)19-9-6-7-15-26(19)33(29,30)17-13-11-16(2)12-14-17/h11-14,19H,3-10,15H2,1-2H3,(H,25,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=112.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.645 g/mol  logS: -6.2857  SlogP: 4.29386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119078  Sterimol/B1: 2.14116  Sterimol/B2: 2.45497  Sterimol/B3: 6.93112
  Sterimol/B4: 9.93933  Sterimol/L: 16.4676 
 
 Surface and Volume Properties
  Accessible surface: 758.259  Positive charged surface: 509.423  Negative charged surface: 248.837  Volume: 445.125
  Hydrophobic surface: 645.234  Hydrophilic surface: 113.025
 
 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.