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CHEMDIV-ZINC06901545

 MMsINC code: MMs01059354
Type: Neutral
Formula: C21H31N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)C(CC)C(=O)NCCCC)cc1
InChI:   InChI=1/C21H31N3O3S/c1-3-5-12-22-21(25)19(4-2)24-15-11-17-16-18(9-10-20(17)24)28(26,27)23-13-7-6-8-14-23/h9-11,15-16,19H,3-8,12-14H2,1-2H3,(H,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.563 g/mol  logS: -3.98225  SlogP: 3.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610255  Sterimol/B1: 3.00452  Sterimol/B2: 4.58969  Sterimol/B3: 4.97497
  Sterimol/B4: 5.97048  Sterimol/L: 22.0737 
 
 Surface and Volume Properties
  Accessible surface: 705.139  Positive charged surface: 484.698  Negative charged surface: 215.897  Volume: 400.5
  Hydrophobic surface: 568.318  Hydrophilic surface: 136.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.