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IBS-ZINC02324975

 MMsINC code: MMs01832680
Type: Neutral
Formula: C23H19ClN4O5S
SMILES:   Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc2)
cc1C
InChI:   InChI=1/C23H19ClN4O5S/c1-12-8-20-17(10-18(12)24)19(29)11-21(33-20)22(30)27-15-4-6-16(7-5-15)34(31,32)28-23-25-13(2)9-14(3)26-23/h4-11H,1-3H3,(H,27,30)(H,25,26,28)

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Potential Energy
Epot(MMFF94)=45.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.947 g/mol  logS: -7.465  SlogP: 3.95376  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0395317  Sterimol/B1: 2.04195  Sterimol/B2: 3.97618  Sterimol/B3: 4.18315
  Sterimol/B4: 9.28215  Sterimol/L: 21.1229 
 
 Surface and Volume Properties
  Accessible surface: 739.621  Positive charged surface: 378.494  Negative charged surface: 361.126  Volume: 422
  Hydrophobic surface: 543.078  Hydrophilic surface: 196.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.