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ENAMINE-ZINC06543124

 MMsINC code: MMs01669795
Type: Neutral
Formula: C18H22ClN4O3S+
SMILES:   Clc1ccc(NC(=O)CN(C)c2[nH+]cc(S(=O)(=O)N3CCCC3)cc2)cc1
InChI:   InChI=1/C18H21ClN4O3S/c1-22(13-18(24)21-15-6-4-14(19)5-7-15)17-9-8-16(12-20-17)27(25,26)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,24)/p+1

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Potential Energy
Epot(MMFF94)=33.2543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.918 g/mol  logS: -3.53768  SlogP: 2.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735461  Sterimol/B1: 2.49337  Sterimol/B2: 2.58009  Sterimol/B3: 5.96483
  Sterimol/B4: 9.18909  Sterimol/L: 17.7795 
 
 Surface and Volume Properties
  Accessible surface: 662.437  Positive charged surface: 409.756  Negative charged surface: 252.681  Volume: 366.25
  Hydrophobic surface: 539.742  Hydrophilic surface: 122.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01669796
ENAMINE-ZINC06543124