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PUBCHEM-ZINC00484405

 MMsINC code: MMs02691419
Type: Neutral
Formula: C18H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(C)C)C(CC)(C)C
InChI:   InChI=1/C18H28N2O2S/c1-6-18(4,5)11-7-8-12-13(9-11)23-17(14(12)15(19)21)20-16(22)10(2)3/h10-11H,6-9H2,1-5H3,(H2,19,21)(H,20,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=83.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.5 g/mol  logS: -5.87991  SlogP: 3.98254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456047  Sterimol/B1: 2.4977  Sterimol/B2: 3.31061  Sterimol/B3: 3.72087
  Sterimol/B4: 7.68475  Sterimol/L: 16.9212 
 
 Surface and Volume Properties
  Accessible surface: 591.721  Positive charged surface: 399.195  Negative charged surface: 192.526  Volume: 334.375
  Hydrophobic surface: 379.69  Hydrophilic surface: 212.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.