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ENAMINE-ZINC03539142

 MMsINC code: MMs01497988
Type: Neutral
Formula: C17H20ClN3O4S2
SMILES:   Clc1cc(NC(=O)CN2CCN(S(=O)(=O)c3sccc3)CC2)c(OC)cc1
InChI:   InChI=1/C17H20ClN3O4S2/c1-25-15-5-4-13(18)11-14(15)19-16(22)12-20-6-8-21(9-7-20)27(23,24)17-3-2-10-26-17/h2-5,10-11H,6-9,12H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=118.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.949 g/mol  logS: -4.09128  SlogP: 2.3551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920848  Sterimol/B1: 2.56943  Sterimol/B2: 3.92301  Sterimol/B3: 4.35822
  Sterimol/B4: 8.30871  Sterimol/L: 16.507 
 
 Surface and Volume Properties
  Accessible surface: 652.105  Positive charged surface: 380.429  Negative charged surface: 271.676  Volume: 363.375
  Hydrophobic surface: 550.253  Hydrophilic surface: 101.852
 
 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


MMs01497989
ENAMINE-ZINC03539142