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PUBCHEM-ZINC05732993

 MMsINC code: MMs03364060
Type: Neutral
Formula: C15H27NO3S
SMILES:   S(C(C)C)C(NC(=O)C1C(CCC1(C)C)(C)C)C(O)=O
InChI:   InChI=1/C15H27NO3S/c1-9(2)20-12(13(18)19)16-11(17)10-14(3,4)7-8-15(10,5)6/h9-10,12H,7-8H2,1-6H3,(H,16,17)(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.451 g/mol  logS: -4.68616  SlogP: 3.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150792  Sterimol/B1: 3.44249  Sterimol/B2: 3.53705  Sterimol/B3: 4.11599
  Sterimol/B4: 6.20559  Sterimol/L: 14.0797 
 
 Surface and Volume Properties
  Accessible surface: 539.979  Positive charged surface: 351.06  Negative charged surface: 188.919  Volume: 303.625
  Hydrophobic surface: 319.571  Hydrophilic surface: 220.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03364061
PUBCHEM-ZINC05732993