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PUBCHEM-ZINC06031880

 MMsINC code: MMs03504526
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1381 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: 0.262811  Sterimol/B1: 2.38682  Sterimol/B2: 2.58201  Sterimol/B3: 5.23551
  Sterimol/B4: 7.06761  Sterimol/L: 11.5123 
 
 Surface and Volume Properties
  Accessible surface: 450.422  Positive charged surface: 299.69  Negative charged surface: 150.732  Volume: 251.5
  Hydrophobic surface: 258.588  Hydrophilic surface: 191.834
 
 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


MMs03504527
PUBCHEM-ZINC06031880