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CHEMDIV-ZINC04922198

 MMsINC code: MMs00967995
Type: Neutral
Formula: C21H27N3O2S
SMILES:   S(CC(=O)NCCN1CCOCC1)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C21H27N3O2S/c25-20(22-9-10-24-11-13-26-14-12-24)15-27-21-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)21/h1,3,5,7H,2,4,6,8-15H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -4.44557  SlogP: 2.65404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385036  Sterimol/B1: 2.45346  Sterimol/B2: 3.64198  Sterimol/B3: 3.6566
  Sterimol/B4: 9.68464  Sterimol/L: 18.6479 
 
 Surface and Volume Properties
  Accessible surface: 677.519  Positive charged surface: 501.703  Negative charged surface: 171.696  Volume: 374.625
  Hydrophobic surface: 575.457  Hydrophilic surface: 102.062
 
 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


MMs00967996
CHEMDIV-ZINC04922198