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CHEMDIV-ZINC01014203

 MMsINC code: MMs00861518
Type: Ionized
Formula: C20H25N3O2S+2
SMILES:   s1cccc1C([NH+]1CC[NH+](CC1)CCO)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C20H23N3O2S/c24-13-12-22-8-10-23(11-9-22)19(17-4-2-14-26-17)16-6-5-15-3-1-7-21-18(15)20(16)25/h1-7,14,19,24-25H,8-13H2/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -2.8529  SlogP: -0.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121648  Sterimol/B1: 2.097  Sterimol/B2: 4.0391  Sterimol/B3: 4.20396
  Sterimol/B4: 9.49186  Sterimol/L: 16.4913 
 
 Surface and Volume Properties
  Accessible surface: 618.061  Positive charged surface: 447.467  Negative charged surface: 165.881  Volume: 360.75
  Hydrophobic surface: 499.839  Hydrophilic surface: 118.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00861517
CHEMDIV-ZINC01014203