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FDA-ZINC03830866

 MMsINC code: MMs01726785
Type: Ionized
Formula: C19H26N3O2S2+
SMILES:   S1c2c(N(c3c1cccc3)CC([NH+](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/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.568 g/mol  logS: -3.85447  SlogP: 2.0726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190539  Sterimol/B1: 2.21227  Sterimol/B2: 3.70756  Sterimol/B3: 5.442
  Sterimol/B4: 8.14733  Sterimol/L: 14.993 
 
 Surface and Volume Properties
  Accessible surface: 592.939  Positive charged surface: 396.643  Negative charged surface: 196.296  Volume: 379.125
  Hydrophobic surface: 446.23  Hydrophilic surface: 146.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs01726784
FDA-ZINC03830866