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CHEMBRIDGE-ZINC01798931

 MMsINC code: MMs00698091
Type: Ionized
Formula: C19H15N2O4S3-
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCCC(=O)Nc2ccc(cc2)C(=O)[O-])C1=S
InChI:   InChI=1/C19H16N2O4S3/c22-16(20-13-7-5-12(6-8-13)18(24)25)4-1-9-21-17(23)15(28-19(21)26)11-14-3-2-10-27-14/h2-3,5-8,10-11H,1,4,9H2,(H,20,22)(H,24,25)/p-1/b15-11+

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Potential Energy
Epot(MMFF94)=38.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -6.35459  SlogP: 2.7317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536611  Sterimol/B1: 2.83771  Sterimol/B2: 2.94004  Sterimol/B3: 4.785
  Sterimol/B4: 9.56097  Sterimol/L: 20.2142 
 
 Surface and Volume Properties
  Accessible surface: 690.317  Positive charged surface: 290.319  Negative charged surface: 399.997  Volume: 371.25
  Hydrophobic surface: 418.812  Hydrophilic surface: 271.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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: 1
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Parent related molecule:


MMs00698090
CHEMBRIDGE-ZINC01798931