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ENAMINE-ZINC03209613

 MMsINC code: MMs01307178
Type: Neutral
Formula: C27H21N3O4S2
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(cc3)C)ccc1O)ccc
c2
InChI:   InChI=1/C27H21N3O4S2/c1-17-10-13-19(14-11-17)36(33,34)30-22-7-3-2-6-20(22)26(32)28-18-12-15-24(31)21(16-18)27-29-23-8-4-5-9-25(23)35-27/h2-16,30-31H,1H3,(H,28,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.614 g/mol  logS: -8.49945  SlogP: 6.03042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167268  Sterimol/B1: 2.29359  Sterimol/B2: 2.84634  Sterimol/B3: 7.53889
  Sterimol/B4: 8.11718  Sterimol/L: 18.7849 
 
 Surface and Volume Properties
  Accessible surface: 782  Positive charged surface: 414.945  Negative charged surface: 367.055  Volume: 452.875
  Hydrophobic surface: 626.818  Hydrophilic surface: 155.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.