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ENAMINE-ZINC01467718

 MMsINC code: MMs01241472
Type: Neutral
Formula: C21H26N2O5S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)CCC1
InChI:   InChI=1/C21H26N2O5S2/c1-5-28-21(25)18-14(3)15(4)29-20(18)22-19(24)17-7-6-12-23(17)30(26,27)16-10-8-13(2)9-11-16/h8-11,17H,5-7,12H2,1-4H3,(H,22,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=99.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.58 g/mol  logS: -5.46898  SlogP: 3.64186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25732  Sterimol/B1: 2.54677  Sterimol/B2: 5.54664  Sterimol/B3: 6.3703
  Sterimol/B4: 10.1377  Sterimol/L: 16.4128 
 
 Surface and Volume Properties
  Accessible surface: 731.88  Positive charged surface: 445.508  Negative charged surface: 286.372  Volume: 404.625
  Hydrophobic surface: 618.33  Hydrophilic surface: 113.55
 
 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.