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IFLAB-ZINC04139570

 MMsINC code: MMs02021869
Type: Ionized
Formula: C20H30N3O2S2+
SMILES:   s1cccc1C(N1CC[NH+](CC1)Cc1ccccc1)C(NS(=O)(=O)CC)C
InChI:   InChI=1/C20H29N3O2S2/c1-3-27(24,25)21-17(2)20(19-10-7-15-26-19)23-13-11-22(12-14-23)16-18-8-5-4-6-9-18/h4-10,15,17,20-21H,3,11-14,16H2,1-2H3/p+1/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.611 g/mol  logS: -3.31612  SlogP: 1.8796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876798  Sterimol/B1: 3.07048  Sterimol/B2: 3.47021  Sterimol/B3: 5.02016
  Sterimol/B4: 7.10293  Sterimol/L: 18.6257 
 
 Surface and Volume Properties
  Accessible surface: 674.528  Positive charged surface: 428.438  Negative charged surface: 246.09  Volume: 398.875
  Hydrophobic surface: 546.822  Hydrophilic surface: 127.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02021868
IFLAB-ZINC04139570