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ENAMINE-ZINC02375502

 MMsINC code: MMs01250469
Type: Neutral
Formula: C30H24N4O2S
SMILES:   S(=O)(=O)(N1NC(=CC1c1cn(nc1-c1ccccc1)-c1ccccc1)c1ccccc1)c1cc
ccc1
InChI:   InChI=1/C30H24N4O2S/c35-37(36,26-19-11-4-12-20-26)34-29(21-28(31-34)23-13-5-1-6-14-23)27-22-33(25-17-9-3-10-18-25)32-30(27)24-15-7-2-8-16-24/h1-22,29,31H/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.614 g/mol  logS: -7.61926  SlogP: 5.9261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284138  Sterimol/B1: 2.41232  Sterimol/B2: 5.05993  Sterimol/B3: 5.25849
  Sterimol/B4: 12.1791  Sterimol/L: 15.8074 
 
 Surface and Volume Properties
  Accessible surface: 745.147  Positive charged surface: 376.117  Negative charged surface: 369.03  Volume: 473.625
  Hydrophobic surface: 656.57  Hydrophilic surface: 88.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.