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CHEMDIV-ZINC06875228

 MMsINC code: MMs01050657
Type: Neutral
Formula: C21H28N2O4S
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCC=1CCCCC=1)C
InChI:   InChI=1/C21H28N2O4S/c1-28(26,27)14-12-19(20(24)22-13-11-16-7-3-2-4-8-16)23-15-17-9-5-6-10-18(17)21(23)25/h5-7,9-10,19H,2-4,8,11-15H2,1H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -4.00028  SlogP: 2.7188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678932  Sterimol/B1: 2.40011  Sterimol/B2: 3.72434  Sterimol/B3: 4.0872
  Sterimol/B4: 10.2042  Sterimol/L: 18.1373 
 
 Surface and Volume Properties
  Accessible surface: 703.605  Positive charged surface: 444.982  Negative charged surface: 258.623  Volume: 385.375
  Hydrophobic surface: 563.852  Hydrophilic surface: 139.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.