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CHEMDIV-ZINC06867470

 MMsINC code: MMs01048971
Type: Neutral
Formula: C21H29N3O2S
SMILES:   S(CC(=O)NCCC)c1c2c(n(c1)CC(=O)N1CCCCCC1)cccc2
InChI:   InChI=1/C21H29N3O2S/c1-2-11-22-20(25)16-27-19-14-24(18-10-6-5-9-17(18)19)15-21(26)23-12-7-3-4-8-13-23/h5-6,9-10,14H,2-4,7-8,11-13,15-16H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -4.31424  SlogP: 3.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411221  Sterimol/B1: 2.84819  Sterimol/B2: 3.9954  Sterimol/B3: 4.11166
  Sterimol/B4: 9.4292  Sterimol/L: 19.9219 
 
 Surface and Volume Properties
  Accessible surface: 692.108  Positive charged surface: 475.984  Negative charged surface: 209.937  Volume: 386.875
  Hydrophobic surface: 561.349  Hydrophilic surface: 130.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.