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PUBCHEM-ZINC02713500

 MMsINC code: MMs02911731
Type: Neutral
Formula: C14H20ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2NC(=O)NCCC)cc1
InChI:   InChI=1/C14H20ClN3O3S/c1-2-9-16-14(19)17-13-4-3-10-18(13)22(20,21)12-7-5-11(15)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H2,16,17,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=-22.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.851 g/mol  logS: -3.00861  SlogP: 2.1598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077019  Sterimol/B1: 3.45942  Sterimol/B2: 3.82172  Sterimol/B3: 4.25441
  Sterimol/B4: 7.0489  Sterimol/L: 17.6523 
 
 Surface and Volume Properties
  Accessible surface: 578.852  Positive charged surface: 341.104  Negative charged surface: 237.748  Volume: 307
  Hydrophobic surface: 457.862  Hydrophilic surface: 120.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.