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ENAMINE-ZINC03539121

 MMsINC code: MMs01497946
Type: Neutral
Formula: C18H22ClN3O4S2
SMILES:   Clc1cc(OC)c(NC(=O)CN2CCN(S(=O)(=O)c3sccc3)CC2)cc1C
InChI:   InChI=1/C18H22ClN3O4S2/c1-13-10-15(16(26-2)11-14(13)19)20-17(23)12-21-5-7-22(8-6-21)28(24,25)18-4-3-9-27-18/h3-4,9-11H,5-8,12H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=125.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.976 g/mol  logS: -4.25175  SlogP: 2.66352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918924  Sterimol/B1: 2.1677  Sterimol/B2: 3.19515  Sterimol/B3: 5.44021
  Sterimol/B4: 8.77471  Sterimol/L: 17.855 
 
 Surface and Volume Properties
  Accessible surface: 677.94  Positive charged surface: 408.401  Negative charged surface: 269.539  Volume: 381.875
  Hydrophobic surface: 579.205  Hydrophilic surface: 98.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01497947
ENAMINE-ZINC03539121