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IFLAB-ZINC03865791

 MMsINC code: MMs02005770
Type: Ionized
Formula: C7H11N2O5S-
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)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-10.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.24 g/mol  logS: -0.3224  SlogP: -2.7774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755347  Sterimol/B1: 2.34601  Sterimol/B2: 2.93159  Sterimol/B3: 3.72201
  Sterimol/B4: 5.07027  Sterimol/L: 13.2666 
 
 Surface and Volume Properties
  Accessible surface: 413.415  Positive charged surface: 222.442  Negative charged surface: 190.973  Volume: 184.75
  Hydrophobic surface: 177.046  Hydrophilic surface: 236.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02005769
IFLAB-ZINC03865791