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CHEMDIV-ZINC04939241

 MMsINC code: MMs00971817
Type: Ionized
Formula: C22H28N3O2S+
SMILES:   s1c-2c(cc1C(=O)NCC[NH+]1CCCCC1C)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C22H27N3O2S/c1-3-25-18-10-5-4-9-16(18)20-17(22(25)27)14-19(28-20)21(26)23-11-13-24-12-7-6-8-15(24)2/h4-5,9-10,14-15H,3,6-8,11-13H2,1-2H3,(H,23,26)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -5.23343  SlogP: 2.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309845  Sterimol/B1: 2.42234  Sterimol/B2: 2.62257  Sterimol/B3: 4.51054
  Sterimol/B4: 7.75002  Sterimol/L: 20.0765 
 
 Surface and Volume Properties
  Accessible surface: 679.333  Positive charged surface: 457.724  Negative charged surface: 221.609  Volume: 391.75
  Hydrophobic surface: 552.104  Hydrophilic surface: 127.229
 
 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:


MMs00971816
CHEMDIV-ZINC04939241