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ENAMINE-ZINC03888724

 MMsINC code: MMs01529776
Type: Ionized
Formula: C10H10N3O2S2-
SMILES:   s1c(cnc1N)Cc1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C10H10N3O2S2/c11-10-13-6-8(16-10)5-7-1-3-9(4-2-7)17(12,14)15/h1-4,6H,5H2,(H3-,11,12,13,14,15)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.341 g/mol  logS: -2.78398  SlogP: 1.28767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111537  Sterimol/B1: 2.69497  Sterimol/B2: 3.30971  Sterimol/B3: 4.55749
  Sterimol/B4: 5.27159  Sterimol/L: 14.5855 
 
 Surface and Volume Properties
  Accessible surface: 457.437  Positive charged surface: 230.724  Negative charged surface: 226.713  Volume: 221.75
  Hydrophobic surface: 251.647  Hydrophilic surface: 205.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs01529775
ENAMINE-ZINC03888724