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NCID-ZINC01690116

 MMsINC code: MMs02322466
Type: Ionized
Formula: C9H16NO2S-
SMILES:   S1C(CC)(C)C(NC1(C)C)C(=O)[O-]
InChI:   InChI=1/C9H17NO2S/c1-5-9(4)6(7(11)12)10-8(2,3)13-9/h6,10H,5H2,1-4H3,(H,11,12)/p-1/t6-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -2.32106  SlogP: 0.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324993  Sterimol/B1: 2.15144  Sterimol/B2: 3.31858  Sterimol/B3: 4.76575
  Sterimol/B4: 6.53394  Sterimol/L: 9.82054 
 
 Surface and Volume Properties
  Accessible surface: 384.056  Positive charged surface: 229.85  Negative charged surface: 154.207  Volume: 196.125
  Hydrophobic surface: 212.032  Hydrophilic surface: 172.024
 
 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:


MMs02322465
NCID-ZINC01690116