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IFLAB-ZINC04101869

 MMsINC code: MMs02016066
Type: Neutral
Formula: C19H27N3O2S2
SMILES:   s1cccc1C(N1CCN(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/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.576 g/mol  logS: -3.54318  SlogP: 2.80752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133746  Sterimol/B1: 3.64824  Sterimol/B2: 3.9693  Sterimol/B3: 4.08387
  Sterimol/B4: 9.17244  Sterimol/L: 14.676 
 
 Surface and Volume Properties
  Accessible surface: 629.314  Positive charged surface: 402.478  Negative charged surface: 226.836  Volume: 368.125
  Hydrophobic surface: 548.991  Hydrophilic surface: 80.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02016067
IFLAB-ZINC04101869