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IFLAB-ZINC03865791

 MMsINC code: MMs02005769
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-7.16627 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: 0.0624667  Sterimol/B1: 2.23923  Sterimol/B2: 2.75102  Sterimol/B3: 3.90378
  Sterimol/B4: 5.00911  Sterimol/L: 14.0918 
 
 Surface and Volume Properties
  Accessible surface: 423.475  Positive charged surface: 251.902  Negative charged surface: 171.573  Volume: 188.25
  Hydrophobic surface: 174.868  Hydrophilic surface: 248.607
 
 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


MMs02005770
IFLAB-ZINC03865791