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ENAMINE-ZINC06832173

 MMsINC code: MMs01701697
Type: Neutral
Formula: C16H27N4O3S2+
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)NCCC[NH+](C)C)cc1
InChI:   InChI=1/C16H26N4O3S2/c1-19(2)9-3-8-17-16(24)18-14-4-6-15(7-5-14)25(21,22)20-10-12-23-13-11-20/h4-7H,3,8-13H2,1-2H3,(H2,17,18,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.549 g/mol  logS: -2.92514  SlogP: -0.4715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048357  Sterimol/B1: 2.72795  Sterimol/B2: 4.12456  Sterimol/B3: 4.30264
  Sterimol/B4: 6.95546  Sterimol/L: 19.6936 
 
 Surface and Volume Properties
  Accessible surface: 656.667  Positive charged surface: 482.798  Negative charged surface: 173.87  Volume: 364.25
  Hydrophobic surface: 430.573  Hydrophilic surface: 226.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01701698
ENAMINE-ZINC06832173