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NCID-ZINC05180972

 MMsINC code: MMs02446315
Type: Neutral
Formula: C7H13NO2S
SMILES:   S1CC(NC1(CC)C)C(O)=O
InChI:   InChI=1/C7H13NO2S/c1-3-7(2)8-5(4-11-7)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: -1.40619  SlogP: 0.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168616  Sterimol/B1: 2.81178  Sterimol/B2: 3.421  Sterimol/B3: 3.65549
  Sterimol/B4: 4.30083  Sterimol/L: 11.5721 
 
 Surface and Volume Properties
  Accessible surface: 353.003  Positive charged surface: 228.087  Negative charged surface: 124.916  Volume: 165
  Hydrophobic surface: 177.23  Hydrophilic surface: 175.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02446316
NCID-ZINC05180972