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NCID-ZINC05724389

 MMsINC code: MMs02491036
Type: Tautomer
Formula: C21H18ClN3O3S
SMILES:   Clc1ccc(NC(=O)/C(/O)=C/C(=O)c2sc(nc2C)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H18ClN3O3S/c1-12-3-7-16(8-4-12)25-21-23-13(2)19(29-21)17(26)11-18(27)20(28)24-15-9-5-14(22)6-10-15/h3-11,27H,1-2H3,(H,23,25)(H,24,28)/b18-11-

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Potential Energy
Epot(MMFF94)=116.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.912 g/mol  logS: -6.63233  SlogP: 5.42024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.021343  Sterimol/B1: 1.969  Sterimol/B2: 2.71966  Sterimol/B3: 3.33234
  Sterimol/B4: 11.4664  Sterimol/L: 18.4492 
 
 Surface and Volume Properties
  Accessible surface: 697.984  Positive charged surface: 362.235  Negative charged surface: 335.749  Volume: 378.75
  Hydrophobic surface: 558.128  Hydrophilic surface: 139.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs02491032
NCID-ZINC05724389