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NCID-ZINC04829957

 MMsINC code: MMs02410705
Type: Neutral
Formula: C9H17NO2S
SMILES:   S1CC(NC1C(CC)CC)C(O)=O
InChI:   InChI=1/C9H17NO2S/c1-3-6(4-2)8-10-7(5-13-8)9(11)12/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -2.13596  SlogP: 1.5383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132738  Sterimol/B1: 2.06329  Sterimol/B2: 2.71423  Sterimol/B3: 4.06598
  Sterimol/B4: 6.72576  Sterimol/L: 11.7206 
 
 Surface and Volume Properties
  Accessible surface: 405.723  Positive charged surface: 278.635  Negative charged surface: 127.087  Volume: 199.25
  Hydrophobic surface: 225.747  Hydrophilic surface: 179.976
 
 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


MMs02410706
NCID-ZINC04829957