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NCID-ZINC01690114

 MMsINC code: MMs02322461
Type: Neutral
Formula: C9H17NO2S
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)/t6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -2.06061  SlogP: 1.6808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250084  Sterimol/B1: 2.25581  Sterimol/B2: 3.28461  Sterimol/B3: 3.29572
  Sterimol/B4: 7.06139  Sterimol/L: 9.89069 
 
 Surface and Volume Properties
  Accessible surface: 387.403  Positive charged surface: 247.186  Negative charged surface: 140.217  Volume: 196.875
  Hydrophobic surface: 197.357  Hydrophilic surface: 190.046
 
 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


MMs02322462
NCID-ZINC01690114