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PUBCHEM-ZINC04663640

 MMsINC code: MMs03149485
Type: Neutral
Formula: C11H16N2O4S2
SMILES:   S(=O)(=O)(NC(CCSC)C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C11H16N2O4S2/c1-18-7-6-10(11(14)15)13-19(16,17)9-4-2-8(12)3-5-9/h2-5,10,13H,6-7,12H2,1H3,(H,14,15)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=27.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.391 g/mol  logS: -2.13323  SlogP: 0.7534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230149  Sterimol/B1: 2.57315  Sterimol/B2: 3.78138  Sterimol/B3: 4.56792
  Sterimol/B4: 9.1313  Sterimol/L: 12.6323 
 
 Surface and Volume Properties
  Accessible surface: 491.538  Positive charged surface: 270.38  Negative charged surface: 221.158  Volume: 259.875
  Hydrophobic surface: 235.858  Hydrophilic surface: 255.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03149486
PUBCHEM-ZINC04663640