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ENAMINE-ZINC02629961

 MMsINC code: MMs01261534
Type: Neutral
Formula: C20H26N4O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(NC(=O)C(NC(=O)N)C(CC)C)cc1
InChI:   InChI=1/C20H26N4O5S/c1-4-13(2)18(23-20(21)26)19(25)22-14-7-11-17(12-8-14)30(27,28)24-15-5-9-16(29-3)10-6-15/h5-13,18,24H,4H2,1-3H3,(H,22,25)(H3,21,23,26)/t13-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.517 g/mol  logS: -4.66494  SlogP: 2.5175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993561  Sterimol/B1: 2.38871  Sterimol/B2: 4.82664  Sterimol/B3: 6.69394
  Sterimol/B4: 7.35186  Sterimol/L: 17.1262 
 
 Surface and Volume Properties
  Accessible surface: 696.926  Positive charged surface: 447.96  Negative charged surface: 248.966  Volume: 392.875
  Hydrophobic surface: 434.514  Hydrophilic surface: 262.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.