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PUBCHEM-ZINC06186215

 MMsINC code: MMs03587316
Type: Neutral
Formula: C6H12N2O3S
SMILES:   S1(=O)(=O)CC(NC(=O)C)C(N)C1
InChI:   InChI=1/C6H12N2O3S/c1-4(9)8-6-3-12(10,11)2-5(6)7/h5-6H,2-3,7H2,1H3,(H,8,9)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=17.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.239 g/mol  logS: 0.27816  SlogP: -1.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222614  Sterimol/B1: 3.33469  Sterimol/B2: 3.7282  Sterimol/B3: 3.86908
  Sterimol/B4: 4.19058  Sterimol/L: 10.7148 
 
 Surface and Volume Properties
  Accessible surface: 357.81  Positive charged surface: 206.64  Negative charged surface: 151.17  Volume: 162.375
  Hydrophobic surface: 191.795  Hydrophilic surface: 166.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03587317
PUBCHEM-ZINC06186215