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CHEMBLOCK-ZINC04788676

 MMsINC code: MMs00580511
Type: Neutral
Formula: C21H18N2O3S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)C3CC=CCC3C(O)=O)cc1)cccc2
InChI:   InChI=1/C21H18N2O3S/c24-19(15-5-1-2-6-16(15)21(25)26)22-14-11-9-13(10-12-14)20-23-17-7-3-4-8-18(17)27-20/h1-4,7-12,15-16H,5-6H2,(H,22,24)(H,25,26)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=74.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -4.88504  SlogP: 4.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601985  Sterimol/B1: 3.21384  Sterimol/B2: 4.61049  Sterimol/B3: 4.61622
  Sterimol/B4: 6.14891  Sterimol/L: 18.4185 
 
 Surface and Volume Properties
  Accessible surface: 626.039  Positive charged surface: 360.444  Negative charged surface: 265.595  Volume: 344.25
  Hydrophobic surface: 477.808  Hydrophilic surface: 148.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00580512
CHEMBLOCK-ZINC04788676