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CHEMBRIDGE-ZINC04844159

 MMsINC code: MMs00800848
Type: Ionized
Formula: C20H31N2O4S+
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C20H30N2O4S/c1-5-25-19(24)17-14-10-20(3,4)26-12-15(14)27-18(17)21-16(23)11-22-8-6-13(2)7-9-22/h13H,5-12H2,1-4H3,(H,21,23)/p+1

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Potential Energy
Epot(MMFF94)=60.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.544 g/mol  logS: -4.5112  SlogP: 2.29577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462548  Sterimol/B1: 2.56133  Sterimol/B2: 2.72293  Sterimol/B3: 4.7778
  Sterimol/B4: 9.51176  Sterimol/L: 19.3584 
 
 Surface and Volume Properties
  Accessible surface: 685.998  Positive charged surface: 519.806  Negative charged surface: 166.192  Volume: 388.625
  Hydrophobic surface: 521.55  Hydrophilic surface: 164.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00800847
CHEMBRIDGE-ZINC04844159