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ENAMINE-ZINC03265791

MMsINC code: MMs01339561

Type: Neutral
Formula: C23H27N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)-c1oc(cc1)\C=C/1\N2C(=NC\1=O)CCC
CC2
InChI:   InChI=1/C23H27N3O4S/c1-3-25(4-2)31(28,29)19-12-9-17(10-13-19)21-14-11-18(30-21)16-20-23(27)24-22-8-6-5-7-15-26(20)22/h9-14,16H,3-8,15H2,1-2H3/b20-16+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -5.97811  SlogP: 4.1327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314834  Sterimol/B1: 2.14978  Sterimol/B2: 4.91372  Sterimol/B3: 5.83056
  Sterimol/B4: 6.37002  Sterimol/L: 20.0245 
 
 Surface and Volume Properties
  Accessible surface: 693.168  Positive charged surface: 439.41  Negative charged surface: 253.758  Volume: 412
  Hydrophobic surface: 541.912  Hydrophilic surface: 151.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.