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CHEMDIV-ZINC04922124

 MMsINC code: MMs00967973
Type: Neutral
Formula: C22H29N3O2S
SMILES:   S(CC(=O)NCCCN1CCOCC1)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C22H29N3O2S/c26-21(23-10-5-11-25-12-14-27-15-13-25)16-28-22-17-6-1-3-8-19(17)24-20-9-4-2-7-18(20)22/h1,3,6,8H,2,4-5,7,9-16H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -4.64734  SlogP: 3.04414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451981  Sterimol/B1: 2.45705  Sterimol/B2: 3.99597  Sterimol/B3: 4.27884
  Sterimol/B4: 9.65851  Sterimol/L: 19.8279 
 
 Surface and Volume Properties
  Accessible surface: 708.117  Positive charged surface: 530.952  Negative charged surface: 173.045  Volume: 392.375
  Hydrophobic surface: 606.934  Hydrophilic surface: 101.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00967974
CHEMDIV-ZINC04922124