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ENAMINE-ZINC03243621

 MMsINC code: MMs01326318
Type: Neutral
Formula: C19H24N4O3S2+2
SMILES:   S(=O)(=O)(CC)c1cc2N(C[NH+]3CCN(CC3)c3[nH+]cccc3)C(=S)Oc2cc1
InChI:   InChI=1/C19H22N4O3S2/c1-2-28(24,25)15-6-7-17-16(13-15)23(19(27)26-17)14-21-9-11-22(12-10-21)18-5-3-4-8-20-18/h3-8,13H,2,9-12,14H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.558 g/mol  logS: -4.47449  SlogP: 0.1406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559287  Sterimol/B1: 2.33468  Sterimol/B2: 3.51715  Sterimol/B3: 4.33853
  Sterimol/B4: 9.57497  Sterimol/L: 18.7597 
 
 Surface and Volume Properties
  Accessible surface: 665.394  Positive charged surface: 415.97  Negative charged surface: 249.424  Volume: 384.375
  Hydrophobic surface: 429.083  Hydrophilic surface: 236.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs01326319
ENAMINE-ZINC03243621