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NCID-ZINC01688245

 MMsINC code: MMs02320840
Type: Neutral
Formula: C5H4ClN5O2S
SMILES:   Clc1nc(S(=O)(=O)N)nc2[nH]cnc12
InChI:   InChI=1/C5H4ClN5O2S/c6-3-2-4(9-1-8-2)11-5(10-3)14(7,12)13/h1H,(H2,7,12,13)(H,8,9,10,11)

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Potential Energy
Epot(MMFF94)=50.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.639 g/mol  logS: -3.34584  SlogP: -0.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342304  Sterimol/B1: 2.27663  Sterimol/B2: 3.57584  Sterimol/B3: 3.64914
  Sterimol/B4: 5.57279  Sterimol/L: 11.8742 
 
 Surface and Volume Properties
  Accessible surface: 370.673  Positive charged surface: 182.323  Negative charged surface: 188.35  Volume: 159.5
  Hydrophobic surface: 145.578  Hydrophilic surface: 225.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02320841
NCID-ZINC01688245