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IBS-ZINC01151877

 MMsINC code: MMs01761684
Type: Tautomer
Formula: C23H16Cl2N2O3
SMILES:   Clc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\c1ccc(Cl)cc1
InChI:   InChI=1/C23H16Cl2N2O3/c24-17-7-3-15(4-8-17)20-19(21(28)16-5-9-18(25)10-6-16)22(29)23(30)27(20)13-14-2-1-11-26-12-14/h1-12,20,28H,13H2/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.298 g/mol  logS: -5.84094  SlogP: 5.3722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.290727  Sterimol/B1: 4.20313  Sterimol/B2: 5.09707  Sterimol/B3: 5.79461
  Sterimol/B4: 6.83822  Sterimol/L: 14.8868 
 
 Surface and Volume Properties
  Accessible surface: 633.329  Positive charged surface: 301.249  Negative charged surface: 332.08  Volume: 379.5
  Hydrophobic surface: 499.365  Hydrophilic surface: 133.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs01761680
IBS-ZINC01151877