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CHEMDIV-ZINC00425801

 MMsINC code: MMs00851278
Type: Neutral
Formula: C13H12ClN3O3S
SMILES:   Clc1cc(-n2nc3c(CS(=O)(=O)C3)c2NC(=O)C)ccc1
InChI:   InChI=1/C13H12ClN3O3S/c1-8(18)15-13-11-6-21(19,20)7-12(11)16-17(13)10-4-2-3-9(14)5-10/h2-5H,6-7H2,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=105.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.776 g/mol  logS: -3.15384  SlogP: 2.4453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807234  Sterimol/B1: 2.09364  Sterimol/B2: 2.34679  Sterimol/B3: 4.42286
  Sterimol/B4: 8.61954  Sterimol/L: 14.2987 
 
 Surface and Volume Properties
  Accessible surface: 513.879  Positive charged surface: 242.145  Negative charged surface: 271.734  Volume: 265.375
  Hydrophobic surface: 394.553  Hydrophilic surface: 119.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.