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PUBCHEM-ZINC03702995

 MMsINC code: MMs03049769
Type: Ionized
Formula: C21H32N2O2S+2
SMILES:   s1c(ccc1CC)C1[NH2+]CCc2c1cc(OCCC[NH+](C)C)c(OC)c2
InChI:   InChI=1/C21H30N2O2S/c1-5-16-7-8-20(26-16)21-17-14-19(25-12-6-11-23(2)3)18(24-4)13-15(17)9-10-22-21/h7-8,13-14,21-22H,5-6,9-12H2,1-4H3/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.565 g/mol  logS: -3.55062  SlogP: 1.53684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103521  Sterimol/B1: 2.22126  Sterimol/B2: 2.89804  Sterimol/B3: 5.9766
  Sterimol/B4: 11.6946  Sterimol/L: 16.6524 
 
 Surface and Volume Properties
  Accessible surface: 698.799  Positive charged surface: 585.11  Negative charged surface: 113.689  Volume: 390.75
  Hydrophobic surface: 572.562  Hydrophilic surface: 126.237
 
 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:


MMs03049768
PUBCHEM-ZINC03702995