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PUBCHEM-ZINC06392153

 MMsINC code: MMs03703436
Type: Neutral
Formula: C29H23N3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2cc3c4c(n(c3cc2)CC)cccc4)cc1)C
InChI:   InChI=1/C29H23N3S/c1-3-32-26-7-5-4-6-23(26)24-17-20(9-15-27(24)32)18-30-22-12-10-21(11-13-22)29-31-25-14-8-19(2)16-28(25)33-29/h4-18H,3H2,1-2H3/b30-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.59 g/mol  logS: -9.51211  SlogP: 8.41652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138971  Sterimol/B1: 2.04992  Sterimol/B2: 2.35503  Sterimol/B3: 4.52638
  Sterimol/B4: 8.06356  Sterimol/L: 24.4754 
 
 Surface and Volume Properties
  Accessible surface: 773.935  Positive charged surface: 429.875  Negative charged surface: 332.407  Volume: 443.25
  Hydrophobic surface: 709.915  Hydrophilic surface: 64.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.