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CHEMDIV-ZINC05055457

 MMsINC code: MMs00984457
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)N1CCCC1)c1c2ncccc2ccc1
InChI:   InChI=1/C21H27N3O3S/c25-21(24-13-1-2-14-24)18-10-8-16(9-11-18)15-23-28(26,27)19-7-3-5-17-6-4-12-22-20(17)19/h3-7,12,16,18,23H,1-2,8-11,13-15H2/t16-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.21909  SlogP: 2.9419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110667  Sterimol/B1: 2.25918  Sterimol/B2: 4.81556  Sterimol/B3: 5.65671
  Sterimol/B4: 5.93065  Sterimol/L: 15.9123 
 
 Surface and Volume Properties
  Accessible surface: 632.592  Positive charged surface: 416.925  Negative charged surface: 210.547  Volume: 373.75
  Hydrophobic surface: 532.003  Hydrophilic surface: 100.589
 
 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: no related molecules available.