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NIH-ZINC04102816

 MMsINC code: MMs02531681
Type: Neutral
Formula: C23H31N5O5S
SMILES:   S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCCC
InChI:   InChI=1/C23H31N5O5S/c1-6-7-12-28-19-20(26(2)23(31)27(3)21(19)30)25-22(28)34-14-18(29)24-11-10-15-8-9-16(32-4)17(13-15)33-5/h8-9,13H,6-7,10-12,14H2,1-5H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.597 g/mol  logS: -5.45837  SlogP: 3.05957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435048  Sterimol/B1: 2.46729  Sterimol/B2: 3.42188  Sterimol/B3: 5.83275
  Sterimol/B4: 11.4459  Sterimol/L: 23.2952 
 
 Surface and Volume Properties
  Accessible surface: 836.357  Positive charged surface: 654.456  Negative charged surface: 181.901  Volume: 458.625
  Hydrophobic surface: 634.482  Hydrophilic surface: 201.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.