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PUBCHEM-ZINC00697619

 MMsINC code: MMs02730316
Type: Neutral
Formula: C26H31N5O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)CC(C)C)CC(=O)NCCc1ncccc1
InChI:   InChI=1/C26H31N5O3S/c1-18(2)15-31(25(34)20-9-7-19(3)8-10-20)16-24(33)30-26-29-22(17-35-26)14-23(32)28-13-11-21-6-4-5-12-27-21/h4-10,12,17-18H,11,13-16H2,1-3H3,(H,28,32)(H,29,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.632 g/mol  logS: -5.18216  SlogP: 3.48476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724912  Sterimol/B1: 2.12136  Sterimol/B2: 2.90826  Sterimol/B3: 7.60663
  Sterimol/B4: 11.8779  Sterimol/L: 20.8102 
 
 Surface and Volume Properties
  Accessible surface: 849.938  Positive charged surface: 545.136  Negative charged surface: 304.801  Volume: 474.125
  Hydrophobic surface: 684.301  Hydrophilic surface: 165.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.