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PUBCHEM-ZINC03710276

 MMsINC code: MMs03053791
Type: Ionized
Formula: C18H26N2O2S+2
SMILES:   s1cc(cc1)C([NH+]1CCC[NH2+]CC1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H24N2O2S/c1-21-16-5-4-14(12-17(16)22-2)18(15-6-11-23-13-15)20-9-3-7-19-8-10-20/h4-6,11-13,18-19H,3,7-10H2,1-2H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.484 g/mol  logS: -2.84751  SlogP: 0.8022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223625  Sterimol/B1: 2.38989  Sterimol/B2: 3.35302  Sterimol/B3: 6.45201
  Sterimol/B4: 9.18549  Sterimol/L: 14.216 
 
 Surface and Volume Properties
  Accessible surface: 592.502  Positive charged surface: 460.512  Negative charged surface: 131.99  Volume: 339.875
  Hydrophobic surface: 518.458  Hydrophilic surface: 74.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03053790
PUBCHEM-ZINC03710276