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PUBCHEM-ZINC01347208

 MMsINC code: MMs02798306
Type: Neutral
Formula: C17H22ClN3O5S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NNC(=O)C2CC2)ccc1OC
InChI:   InChI=1/C17H22ClN3O5S/c1-26-15-7-6-13(9-14(15)18)27(24,25)21-8-2-3-12(10-21)17(23)20-19-16(22)11-4-5-11/h6-7,9,11-12H,2-5,8,10H2,1H3,(H,19,22)(H,20,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=69.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.898 g/mol  logS: -3.15789  SlogP: 1.3067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038163  Sterimol/B1: 1.969  Sterimol/B2: 2.92923  Sterimol/B3: 5.03113
  Sterimol/B4: 8.28308  Sterimol/L: 19.8552 
 
 Surface and Volume Properties
  Accessible surface: 671.852  Positive charged surface: 399.047  Negative charged surface: 272.805  Volume: 359.625
  Hydrophobic surface: 474.417  Hydrophilic surface: 197.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.