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CHEMBRIDGE-ZINC02746787

 MMsINC code: MMs00714936
Type: Neutral
Formula: C20H22N4O4S
SMILES:   S(CCC(=O)Nc1ccc(cc1)C(=O)N)CCC(=O)Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C20H22N4O4S/c21-19(27)13-1-5-15(6-2-13)23-17(25)9-11-29-12-10-18(26)24-16-7-3-14(4-8-16)20(22)28/h1-8H,9-12H2,(H2,21,27)(H2,22,28)(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.486 g/mol  logS: -4.84336  SlogP: 1.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101184  Sterimol/B1: 2.097  Sterimol/B2: 3.47328  Sterimol/B3: 3.60517
  Sterimol/B4: 5.99248  Sterimol/L: 25.0782 
 
 Surface and Volume Properties
  Accessible surface: 724.069  Positive charged surface: 444.625  Negative charged surface: 279.444  Volume: 377.375
  Hydrophobic surface: 399.87  Hydrophilic surface: 324.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.