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IBS-ZINC06703155

 MMsINC code: MMs01966333
Type: Neutral
Formula: C18H26ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCCN2CCOCC2)cc1
InChI:   InChI=1/C18H26ClN3O4S/c19-15-4-6-16(7-5-15)27(24,25)22-10-1-3-17(22)18(23)20-8-2-9-21-11-13-26-14-12-21/h4-7,17H,1-3,8-14H2,(H,20,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=76.1051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.942 g/mol  logS: -3.14882  SlogP: 1.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551089  Sterimol/B1: 3.06098  Sterimol/B2: 3.86994  Sterimol/B3: 4.65262
  Sterimol/B4: 7.59097  Sterimol/L: 19.9719 
 
 Surface and Volume Properties
  Accessible surface: 683.401  Positive charged surface: 461.257  Negative charged surface: 222.143  Volume: 373.875
  Hydrophobic surface: 592.001  Hydrophilic surface: 91.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01966334
IBS-ZINC06703155