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PUBCHEM-ZINC00956709

 MMsINC code: MMs02744308
Type: Neutral
Formula: C29H24N4O2S
SMILES:   S=C1NC(C(C(=O)Nc2ncccc2)=C(N1)c1ccccc1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C29H24N4O2S/c34-28(31-24-16-7-8-17-30-24)25-26(21-12-5-2-6-13-21)32-29(36)33-27(25)22-14-9-15-23(18-22)35-19-20-10-3-1-4-11-20/h1-18,27H,19H2,(H,30,31,34)(H2,32,33,36)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.603 g/mol  logS: -7.9544  SlogP: 5.5913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852705  Sterimol/B1: 2.94935  Sterimol/B2: 5.18532  Sterimol/B3: 6.38418
  Sterimol/B4: 8.77369  Sterimol/L: 18.632 
 
 Surface and Volume Properties
  Accessible surface: 788.264  Positive charged surface: 439.059  Negative charged surface: 349.205  Volume: 468.75
  Hydrophobic surface: 636.064  Hydrophilic surface: 152.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.