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COMBIBLOCK-ZINC02577858

 MMsINC code: MMs01120322
Type: Neutral
Formula: C5H8IN3O2S
SMILES:   Ic1ncn(S(=O)(=O)N(C)C)c1
InChI:   InChI=1/C5H8IN3O2S/c1-8(2)12(10,11)9-3-5(6)7-4-9/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.108 g/mol  logS: -1.18185  SlogP: 0.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174293  Sterimol/B1: 2.8981  Sterimol/B2: 2.93065  Sterimol/B3: 4.42993
  Sterimol/B4: 4.60056  Sterimol/L: 11.7699 
 
 Surface and Volume Properties
  Accessible surface: 388.117  Positive charged surface: 201.316  Negative charged surface: 186.801  Volume: 179.75
  Hydrophobic surface: 293.652  Hydrophilic surface: 94.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.