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PUBCHEM-ZINC06522027

 MMsINC code: MMs03780413
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7558 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: 0.076326  Sterimol/B1: 2.26777  Sterimol/B2: 3.7129  Sterimol/B3: 3.76581
  Sterimol/B4: 6.23267  Sterimol/L: 15.3933 
 
 Surface and Volume Properties
  Accessible surface: 499.032  Positive charged surface: 317.58  Negative charged surface: 181.453  Volume: 253.625
  Hydrophobic surface: 375.675  Hydrophilic surface: 123.357
 
 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


MMs03780414
PUBCHEM-ZINC06522027