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CHEMDIV-ZINC04971519

 MMsINC code: MMs00976243
Type: Neutral
Formula: C20H28N2O3S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1cc2CCN(c2cc1)C(=O)C1CCC1
InChI:   InChI=1/C20H28N2O3S/c1-14-5-2-3-8-18(14)21-26(24,25)17-9-10-19-16(13-17)11-12-22(19)20(23)15-6-4-7-15/h9-10,13-15,18,21H,2-8,11-12H2,1H3/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.521 g/mol  logS: -3.99982  SlogP: 3.23277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101698  Sterimol/B1: 2.50879  Sterimol/B2: 4.52848  Sterimol/B3: 5.50196
  Sterimol/B4: 6.50542  Sterimol/L: 17.4244 
 
 Surface and Volume Properties
  Accessible surface: 611.728  Positive charged surface: 303.019  Negative charged surface: 155.452  Volume: 360.375
  Hydrophobic surface: 499.994  Hydrophilic surface: 111.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.