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NCID-ZINC04829952

 MMsINC code: MMs02410701
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0209 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: 0.116801  Sterimol/B1: 2.4024  Sterimol/B2: 2.9758  Sterimol/B3: 3.68937
  Sterimol/B4: 5.5768  Sterimol/L: 12.5648 
 
 Surface and Volume Properties
  Accessible surface: 404.661  Positive charged surface: 262.465  Negative charged surface: 142.196  Volume: 199.375
  Hydrophobic surface: 224.325  Hydrophilic surface: 180.336
 
 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


MMs02410702
NCID-ZINC04829952