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IBS-ZINC02300717

 MMsINC code: MMs01827450
Type: Neutral
Formula: C16H16ClN3O3S
SMILES:   Clc1ccc(nc1)NC(=O)C1N(S(=O)(=O)c2ccccc2)CCC1
InChI:   InChI=1/C16H16ClN3O3S/c17-12-8-9-15(18-11-12)19-16(21)14-7-4-10-20(14)24(22,23)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14H,4,7,10H2,(H,18,19,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.841 g/mol  logS: -3.63466  SlogP: 2.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117829  Sterimol/B1: 2.28318  Sterimol/B2: 2.8877  Sterimol/B3: 4.91693
  Sterimol/B4: 9.21797  Sterimol/L: 15.8618 
 
 Surface and Volume Properties
  Accessible surface: 570.744  Positive charged surface: 311.272  Negative charged surface: 259.472  Volume: 311.875
  Hydrophobic surface: 479.931  Hydrophilic surface: 90.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.