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PUBCHEM-ZINC01224170

 MMsINC code: MMs02790351
Type: Neutral
Formula: C26H26N4OS
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(cc2)C)Cc1cccnc1)NC(C)c1ccccc1
InChI:   InChI=1/C26H26N4OS/c1-18-10-11-22-14-23(25(31)29-24(22)13-18)17-30(16-20-7-6-12-27-15-20)26(32)28-19(2)21-8-4-3-5-9-21/h3-15,19H,16-17H2,1-2H3,(H,28,32)(H,29,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.587 g/mol  logS: -6.33646  SlogP: 5.91002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888841  Sterimol/B1: 3.16535  Sterimol/B2: 3.49133  Sterimol/B3: 5.69127
  Sterimol/B4: 8.56329  Sterimol/L: 18.3748 
 
 Surface and Volume Properties
  Accessible surface: 722.941  Positive charged surface: 430.776  Negative charged surface: 286.45  Volume: 435.875
  Hydrophobic surface: 557.964  Hydrophilic surface: 164.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.