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IFLAB-ZINC04273084

 MMsINC code: MMs02033800
Type: Ionized
Formula: C20H24N3O3S2+
SMILES:   s1cccc1S(=O)(=O)NCC([NH+]1CCN(CC1)c1ccccc1)c1occc1
InChI:   InChI=1/C20H23N3O3S2/c24-28(25,20-9-5-15-27-20)21-16-18(19-8-4-14-26-19)23-12-10-22(11-13-23)17-6-2-1-3-7-17/h1-9,14-15,18,21H,10-13,16H2/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -4.45143  SlogP: 1.8613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131199  Sterimol/B1: 3.27616  Sterimol/B2: 3.50205  Sterimol/B3: 5.18899
  Sterimol/B4: 8.8808  Sterimol/L: 18.2013 
 
 Surface and Volume Properties
  Accessible surface: 668.43  Positive charged surface: 373.195  Negative charged surface: 295.235  Volume: 385.5
  Hydrophobic surface: 584.329  Hydrophilic surface: 84.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02033799
IFLAB-ZINC04273084