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NCID-ZINC01845528

 MMsINC code: MMs02371134
Type: Neutral
Formula: C8H10ClN5O2S
SMILES:   Clc1[nH]c2nc(S(=O)(=O)C)nc(N(C)C)c2n1
InChI:   InChI=1/C8H10ClN5O2S/c1-14(2)6-4-5(11-7(9)10-4)12-8(13-6)17(3,15)16/h1-3H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=111.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.72 g/mol  logS: -3.78907  SlogP: 0.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124043  Sterimol/B1: 2.34071  Sterimol/B2: 2.60968  Sterimol/B3: 3.73624
  Sterimol/B4: 8.50644  Sterimol/L: 12.1704 
 
 Surface and Volume Properties
  Accessible surface: 449.614  Positive charged surface: 266.281  Negative charged surface: 183.332  Volume: 217.125
  Hydrophobic surface: 301.994  Hydrophilic surface: 147.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.