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ACROSORGANICS-ZINC04262275

 MMsINC code: MMs00017372
Type: Ionized
Formula: C7H12NO2S-
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)/p-1/t4-,5+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: -1.61685  SlogP: -0.4341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266039  Sterimol/B1: 3.26544  Sterimol/B2: 3.53425  Sterimol/B3: 3.72408
  Sterimol/B4: 4.96404  Sterimol/L: 9.66259 
 
 Surface and Volume Properties
  Accessible surface: 345.818  Positive charged surface: 195.293  Negative charged surface: 150.525  Volume: 163.375
  Hydrophobic surface: 170.216  Hydrophilic surface: 175.602
 
 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:


MMs00017371
ACROSORGANICS-ZINC04262275