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CHEMBLOCK-ZINC04788654

 MMsINC code: MMs00580506
Type: Ionized
Formula: C21H17N2O3S-
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)/p-1/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=34.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.14549  SlogP: 3.2341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332224  Sterimol/B1: 3.48547  Sterimol/B2: 3.73965  Sterimol/B3: 4.17473
  Sterimol/B4: 4.74472  Sterimol/L: 18.9039 
 
 Surface and Volume Properties
  Accessible surface: 618.61  Positive charged surface: 334.392  Negative charged surface: 284.218  Volume: 346.5
  Hydrophobic surface: 477.476  Hydrophilic surface: 141.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00580505
CHEMBLOCK-ZINC04788654