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PUBCHEM-ZINC03723030

 MMsINC code: MMs03057084
Type: Ionized
Formula: C21H30N2O2S+2
SMILES:   S(C)c1ccc(cc1)C1[NH2+]CCc2c1cc(OCC[NH+](C)C)c(OC)c2
InChI:   InChI=1/C21H28N2O2S/c1-23(2)11-12-25-20-14-18-16(13-19(20)24-3)9-10-22-21(18)15-5-7-17(26-4)8-6-15/h5-8,13-14,21-22H,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)=89.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -4.04842  SlogP: 1.24477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12445  Sterimol/B1: 2.52178  Sterimol/B2: 4.65695  Sterimol/B3: 5.81582
  Sterimol/B4: 7.935  Sterimol/L: 16.414 
 
 Surface and Volume Properties
  Accessible surface: 690.806  Positive charged surface: 549.297  Negative charged surface: 141.509  Volume: 387.875
  Hydrophobic surface: 556.474  Hydrophilic surface: 134.332
 
 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:


MMs03057083
PUBCHEM-ZINC03723030