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COMGENEX-ZINC04570106

 MMsINC code: MMs01147100
Type: Ionized
Formula: C21H26N3O2S+
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C21H25N3O2S/c1-16(17-5-3-2-4-6-17)24-19(15-18-7-14-27-21(18)24)20(25)22-8-9-23-10-12-26-13-11-23/h2-7,14-16H,8-13H2,1H3,(H,22,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -4.54618  SlogP: 2.0525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908505  Sterimol/B1: 2.05547  Sterimol/B2: 5.06721  Sterimol/B3: 6.52964
  Sterimol/B4: 7.00992  Sterimol/L: 16.8953 
 
 Surface and Volume Properties
  Accessible surface: 660.507  Positive charged surface: 445.463  Negative charged surface: 208.999  Volume: 379.875
  Hydrophobic surface: 573.103  Hydrophilic surface: 87.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01147099
COMGENEX-ZINC04570106