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ENAMINE-ZINC06550500

 MMsINC code: MMs01671157
Type: Ionized
Formula: C7H7N2O4S2-
SMILES:   S1CC(=O)N(CC(=O)NCC(=O)[O-])C1=S
InChI:   InChI=1/C7H8N2O4S2/c10-4(8-1-6(12)13)2-9-5(11)3-15-7(9)14/h1-3H2,(H,8,10)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=13.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.275 g/mol  logS: -2.92325  SlogP: -2.2872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09741  Sterimol/B1: 2.50278  Sterimol/B2: 3.01122  Sterimol/B3: 3.45766
  Sterimol/B4: 6.38743  Sterimol/L: 13.4079 
 
 Surface and Volume Properties
  Accessible surface: 418.377  Positive charged surface: 182.198  Negative charged surface: 236.179  Volume: 191.125
  Hydrophobic surface: 120.725  Hydrophilic surface: 297.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01671156
ENAMINE-ZINC06550500