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CHEMBRIDGE-ZINC04844159

 MMsINC code: MMs00800847
Type: Neutral
Formula: C20H30N2O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)CN1CCC(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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -4.53559  SlogP: 3.71287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485073  Sterimol/B1: 2.05967  Sterimol/B2: 2.52421  Sterimol/B3: 5.0432
  Sterimol/B4: 10.1062  Sterimol/L: 18.8216 
 
 Surface and Volume Properties
  Accessible surface: 697.28  Positive charged surface: 511.114  Negative charged surface: 186.166  Volume: 382.5
  Hydrophobic surface: 531.573  Hydrophilic surface: 165.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00800848
CHEMBRIDGE-ZINC04844159