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IFLAB-ZINC03865792

 MMsINC code: MMs02005771
Type: Neutral
Formula: C7H12N2O5S
SMILES:   S1(=O)(=O)CC(NC(=O)NCC(O)=O)CC1
InChI:   InChI=1/C7H12N2O5S/c10-6(11)3-8-7(12)9-5-1-2-15(13,14)4-5/h5H,1-4H2,(H,10,11)(H2,8,9,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.47007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.248 g/mol  logS: -0.06195  SlogP: -1.4427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0588597  Sterimol/B1: 2.17498  Sterimol/B2: 2.71664  Sterimol/B3: 3.59029
  Sterimol/B4: 4.99628  Sterimol/L: 14.2206 
 
 Surface and Volume Properties
  Accessible surface: 424.229  Positive charged surface: 253.169  Negative charged surface: 171.06  Volume: 187
  Hydrophobic surface: 174.092  Hydrophilic surface: 250.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02005772
IFLAB-ZINC03865792