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FDA-ZINC03830866

 MMsINC code: MMs01726784
Type: Neutral
Formula: C19H25N3O2S2
SMILES:   S1c2c(N(c3c1cccc3)CC(N(C)C)C)cc(S(=O)(=O)N(C)C)cc2
InChI:   InChI=1/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.56 g/mol  logS: -3.87886  SlogP: 3.4897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136959  Sterimol/B1: 2.1764  Sterimol/B2: 3.85549  Sterimol/B3: 4.75619
  Sterimol/B4: 8.35863  Sterimol/L: 15.4058 
 
 Surface and Volume Properties
  Accessible surface: 591.684  Positive charged surface: 393.741  Negative charged surface: 197.944  Volume: 365.25
  Hydrophobic surface: 477.935  Hydrophilic surface: 113.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01726785
FDA-ZINC03830866