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NCID-ZINC01710262

 MMsINC code: MMs02337434
Type: Neutral
Formula: C9H17NO2S
SMILES:   S1C(C)(C)C(NC1C(C)C)C(O)=O
InChI:   InChI=1/C9H17NO2S/c1-5(2)7-10-6(8(11)12)9(3,4)13-7/h5-7,10H,1-4H3,(H,11,12)/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -1.75994  SlogP: 1.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193298  Sterimol/B1: 2.4832  Sterimol/B2: 3.04924  Sterimol/B3: 4.26356
  Sterimol/B4: 5.14339  Sterimol/L: 10.4903 
 
 Surface and Volume Properties
  Accessible surface: 394.054  Positive charged surface: 258.969  Negative charged surface: 135.084  Volume: 198
  Hydrophobic surface: 204.906  Hydrophilic surface: 189.148
 
 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


MMs02337435
NCID-ZINC01710262