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ENAMINE-ZINC04205089

 MMsINC code: MMs01533523
Type: Ionized
Formula: C5H8N2O2S2
SMILES:   s1c(ccc1S(=O)([O-])=[NH])C[NH3+]
InChI:   InChI=1/C5H7N2O2S2/c6-3-4-1-2-5(10-4)11(7,8)9/h1-2H,3,6H2,(H-,7,8,9)/q-1/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.84025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.263 g/mol  logS: -1.39434  SlogP: -0.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946227  Sterimol/B1: 2.40666  Sterimol/B2: 2.92518  Sterimol/B3: 3.45873
  Sterimol/B4: 4.84648  Sterimol/L: 10.9126 
 
 Surface and Volume Properties
  Accessible surface: 350.694  Positive charged surface: 176.876  Negative charged surface: 173.818  Volume: 152.375
  Hydrophobic surface: 160.308  Hydrophilic surface: 190.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  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:


MMs01533522
ENAMINE-ZINC04205089