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NCID-ZINC01565070

 MMsINC code: MMs02226682
Type: Neutral
Formula: C13H21NOS
SMILES:   S(C)c1ccc(cc1C)C(O)CNC(C)C
InChI:   InChI=1/C13H21NOS/c1-9(2)14-8-12(15)11-5-6-13(16-4)10(3)7-11/h5-7,9,12,14-15H,8H2,1-4H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.383 g/mol  logS: -2.75913  SlogP: 2.84382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637775  Sterimol/B1: 2.34024  Sterimol/B2: 2.56702  Sterimol/B3: 4.50868
  Sterimol/B4: 6.41009  Sterimol/L: 15.3642 
 
 Surface and Volume Properties
  Accessible surface: 499.854  Positive charged surface: 317.699  Negative charged surface: 182.155  Volume: 254.25
  Hydrophobic surface: 373.925  Hydrophilic surface: 125.929
 
 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


MMs02226683
NCID-ZINC01565070