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NCID-ZINC01595893

 MMsINC code: MMs02250085
Type: Neutral
Formula: C6H5ClN4O3S
SMILES:   Clc1nc(S(=O)(=O)C)nc2NC(=O)Nc12
InChI:   InChI=1/C6H5ClN4O3S/c1-15(13,14)6-9-3(7)2-4(11-6)10-5(12)8-2/h1H3,(H2,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=47.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.65 g/mol  logS: -2.60865  SlogP: 0.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755996  Sterimol/B1: 2.07026  Sterimol/B2: 3.44505  Sterimol/B3: 4.17028
  Sterimol/B4: 5.70724  Sterimol/L: 12.1667 
 
 Surface and Volume Properties
  Accessible surface: 391.957  Positive charged surface: 172.569  Negative charged surface: 219.388  Volume: 173.375
  Hydrophobic surface: 156.646  Hydrophilic surface: 235.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.