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NCID-ZINC01672560

 MMsINC code: MMs02308589
Type: Neutral
Formula: C10H14ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)\N=C(/NCC(O)C)\N)cc1
InChI:   InChI=1/C10H14ClN3O3S/c1-7(15)6-13-10(12)14-18(16,17)9-4-2-8(11)3-5-9/h2-5,7,15H,6H2,1H3,(H3,12,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=8.14888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.759 g/mol  logS: -2.711  SlogP: 0.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655931  Sterimol/B1: 3.46351  Sterimol/B2: 3.59627  Sterimol/B3: 3.92335
  Sterimol/B4: 4.41368  Sterimol/L: 16.8263 
 
 Surface and Volume Properties
  Accessible surface: 506.191  Positive charged surface: 264.933  Negative charged surface: 241.258  Volume: 241.875
  Hydrophobic surface: 306.682  Hydrophilic surface: 199.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.