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IBS-ZINC00866565

 MMsINC code: MMs01758245
Type: Neutral
Formula: C13H16ClN5O4S
SMILES:   Clc1ccccc1S(=O)(=O)N(OC)c1nc(nc(OC)n1)N(C)C
InChI:   InChI=1/C13H16ClN5O4S/c1-18(2)11-15-12(17-13(16-11)22-3)19(23-4)24(20,21)10-8-6-5-7-9(10)14/h5-8H,1-4H3

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Potential Energy
Epot(MMFF94)=49.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.821 g/mol  logS: -4.77791  SlogP: 1.3563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186062  Sterimol/B1: 3.12576  Sterimol/B2: 4.20012  Sterimol/B3: 5.16003
  Sterimol/B4: 7.74636  Sterimol/L: 14.701 
 
 Surface and Volume Properties
  Accessible surface: 547.369  Positive charged surface: 394.747  Negative charged surface: 152.622  Volume: 307
  Hydrophobic surface: 462.984  Hydrophilic surface: 84.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.