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NCID-ZINC05328004

 MMsINC code: MMs02451264
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S(CC)C1=CC=C2C(=CC1=O)C(NC(=O)NC)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C23H28N2O5S/c1-6-31-19-10-8-14-15(12-17(19)26)16(25-23(27)24-2)9-7-13-11-18(28-3)21(29-4)22(30-5)20(13)14/h8,10-12,16H,6-7,9H2,1-5H3,(H2,24,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -5.31048  SlogP: 3.48567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237663  Sterimol/B1: 2.54134  Sterimol/B2: 4.34676  Sterimol/B3: 5.34171
  Sterimol/B4: 11.4446  Sterimol/L: 16.9939 
 
 Surface and Volume Properties
  Accessible surface: 708.058  Positive charged surface: 555.791  Negative charged surface: 152.267  Volume: 418.5
  Hydrophobic surface: 545.19  Hydrophilic surface: 162.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.