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PUBCHEM-ZINC06067089

 MMsINC code: MMs03519998
Type: Neutral
Formula: C13H21NO2S
SMILES:   S1CC(NC12CC1(C(C1)C2C)C(C)C)C(O)=O
InChI:   InChI=1/C13H21NO2S/c1-7(2)12-4-9(12)8(3)13(6-12)14-10(5-17-13)11(15)16/h7-10,14H,4-6H2,1-3H3,(H,15,16)/t8-,9+,10+,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.382 g/mol  logS: -3.66653  SlogP: 2.1744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215897  Sterimol/B1: 2.06905  Sterimol/B2: 3.47086  Sterimol/B3: 3.48087
  Sterimol/B4: 7.87433  Sterimol/L: 11.8599 
 
 Surface and Volume Properties
  Accessible surface: 446.261  Positive charged surface: 303.169  Negative charged surface: 143.092  Volume: 253
  Hydrophobic surface: 258.308  Hydrophilic surface: 187.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03519999
PUBCHEM-ZINC06067089