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ACROSORGANICS-ZINC04262275

 MMsINC code: MMs00017371
Type: Neutral
Formula: C7H13NO2S
SMILES:   S1C(C)(C)C(NC1C)C(O)=O
InChI:   InChI=1/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/t4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: -1.3564  SlogP: 0.9006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245627  Sterimol/B1: 3.29217  Sterimol/B2: 3.48992  Sterimol/B3: 4.07151
  Sterimol/B4: 4.311  Sterimol/L: 9.29892 
 
 Surface and Volume Properties
  Accessible surface: 348.711  Positive charged surface: 221.059  Negative charged surface: 127.652  Volume: 164.75
  Hydrophobic surface: 162.856  Hydrophilic surface: 185.855
 
 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


MMs00017372
ACROSORGANICS-ZINC04262275