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PUBCHEM-ZINC01208587

 MMsINC code: MMs02788200
Type: Ionized
Formula: C20H25N2O3S+
SMILES:   s1c2c(CC[NH+](C2)CCc2ccccc2)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C20H24N2O3S/c1-3-25-20(24)18-16-10-12-22(11-9-15-7-5-4-6-8-15)13-17(16)26-19(18)21-14(2)23/h4-8H,3,9-13H2,1-2H3,(H,21,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -4.2815  SlogP: 2.33324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327123  Sterimol/B1: 2.26599  Sterimol/B2: 2.40062  Sterimol/B3: 4.10362
  Sterimol/B4: 9.86433  Sterimol/L: 18.5465 
 
 Surface and Volume Properties
  Accessible surface: 663.46  Positive charged surface: 438.989  Negative charged surface: 224.471  Volume: 364.875
  Hydrophobic surface: 552.17  Hydrophilic surface: 111.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02788199
PUBCHEM-ZINC01208587