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CHEMDIV-ZINC01889462

 MMsINC code: MMs00869109
Type: Ionized
Formula: C10H8N3O5S2-
SMILES:   S1C(CC(=O)Nc2sccn2)C(=O)N(CC(=O)[O-])C1=O
InChI:   InChI=1/C10H9N3O5S2/c14-6(12-9-11-1-2-19-9)3-5-8(17)13(4-7(15)16)10(18)20-5/h1-2,5H,3-4H2,(H,15,16)(H,11,12,14)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-8.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.322 g/mol  logS: -2.84712  SlogP: -0.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361357  Sterimol/B1: 3.32365  Sterimol/B2: 3.59845  Sterimol/B3: 3.77162
  Sterimol/B4: 4.49549  Sterimol/L: 16.5447 
 
 Surface and Volume Properties
  Accessible surface: 490.485  Positive charged surface: 215.498  Negative charged surface: 274.987  Volume: 240.5
  Hydrophobic surface: 231.024  Hydrophilic surface: 259.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00869108
CHEMDIV-ZINC01889462