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NCID-ZINC04773067

 MMsINC code: MMs02403233
Type: Ionized
Formula: C5H10N3O2S-
SMILES:   SCCN(CC(=O)[O-])C(N)=N
InChI:   InChI=1/C5H11N3O2S/c6-5(7)8(1-2-11)3-4(9)10/h11H,1-3H2,(H3,6,7)(H,9,10)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.6475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.22 g/mol  logS: -1.04984  SlogP: -2.13843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113893  Sterimol/B1: 3.01649  Sterimol/B2: 3.10046  Sterimol/B3: 3.17448
  Sterimol/B4: 5.86868  Sterimol/L: 10.935 
 
 Surface and Volume Properties
  Accessible surface: 349.326  Positive charged surface: 203.294  Negative charged surface: 146.032  Volume: 154
  Hydrophobic surface: 115.373  Hydrophilic surface: 233.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02403232
NCID-ZINC04773067