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NCID-ZINC01710264

 MMsINC code: MMs02337439
Type: Ionized
Formula: C9H16NO2S-
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)/p-1/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -2.02039  SlogP: 0.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175658  Sterimol/B1: 2.40724  Sterimol/B2: 3.23879  Sterimol/B3: 3.49692
  Sterimol/B4: 5.67928  Sterimol/L: 10.7155 
 
 Surface and Volume Properties
  Accessible surface: 392.738  Positive charged surface: 238.856  Negative charged surface: 153.882  Volume: 198.75
  Hydrophobic surface: 220.401  Hydrophilic surface: 172.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02337438
NCID-ZINC01710264