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PUBCHEM-ZINC05770161

 MMsINC code: MMs03381432
Type: Neutral
Formula: C8H8ClN5O2S
SMILES:   Clc1nn(nc1N)-c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C8H8ClN5O2S/c9-7-8(10)13-14(12-7)5-1-3-6(4-2-5)17(11,15)16/h1-4H,(H2,10,13)(H2,11,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.704 g/mol  logS: -2.36335  SlogP: 0.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297547  Sterimol/B1: 2.70154  Sterimol/B2: 2.90546  Sterimol/B3: 3.30905
  Sterimol/B4: 4.93447  Sterimol/L: 14.2283 
 
 Surface and Volume Properties
  Accessible surface: 448.59  Positive charged surface: 195.275  Negative charged surface: 253.315  Volume: 210.25
  Hydrophobic surface: 199.267  Hydrophilic surface: 249.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03381433
PUBCHEM-ZINC05770161