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IFLAB-ZINC04101865

 MMsINC code: MMs02016063
Type: Ionized
Formula: C19H28N3O2S2+
SMILES:   s1cccc1C(N1CC[NH+](CC1)C)C(NS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C19H27N3O2S2/c1-15-6-8-17(9-7-15)26(23,24)20-16(2)19(18-5-4-14-25-18)22-12-10-21(3)11-13-22/h4-9,14,16,19-20H,10-13H2,1-3H3/p+1/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.584 g/mol  logS: -3.51879  SlogP: 1.39042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981984  Sterimol/B1: 3.53432  Sterimol/B2: 3.5678  Sterimol/B3: 4.60592
  Sterimol/B4: 9.26947  Sterimol/L: 16.2968 
 
 Surface and Volume Properties
  Accessible surface: 645.271  Positive charged surface: 428.278  Negative charged surface: 216.993  Volume: 385.5
  Hydrophobic surface: 522.812  Hydrophilic surface: 122.459
 
 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:


MMs02016062
IFLAB-ZINC04101865