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ENAMINE-ZINC04205374

 MMsINC code: MMs01533694
Type: Ionized
Formula: C6H10N2O2S2
SMILES:   s1c(ccc1S(=O)([O-])=[NH])CC[NH3+]
InChI:   InChI=1/C6H9N2O2S2/c7-4-3-5-1-2-6(11-5)12(8,9)10/h1-2H,3-4,7H2,(H-,8,9,10)/q-1/p+1

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Potential Energy
Epot(MMFF94)=17.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.29 g/mol  logS: -1.45581  SlogP: -0.49593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750202  Sterimol/B1: 2.45214  Sterimol/B2: 2.87297  Sterimol/B3: 3.51037
  Sterimol/B4: 5.26864  Sterimol/L: 12.1395 
 
 Surface and Volume Properties
  Accessible surface: 383.307  Positive charged surface: 211.227  Negative charged surface: 172.08  Volume: 169.5
  Hydrophobic surface: 191.301  Hydrophilic surface: 192.006
 
 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:


MMs01533693
ENAMINE-ZINC04205374