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IBS-ZINC05047177

 MMsINC code: MMs01917414
Type: Ionized
Formula: C19H16N3O3S-
SMILES:   S(\C(=C\c1cc(OCc2ccccc2)ccc1)\C(=O)[O-])c1[nH]nc(n1)C
InChI:   InChI=1/C19H17N3O3S/c1-13-20-19(22-21-13)26-17(18(23)24)11-15-8-5-9-16(10-15)25-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,23,24)(H,20,21,22)/p-1/b17-11-

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Potential Energy
Epot(MMFF94)=59.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -6.01265  SlogP: 2.84162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132277  Sterimol/B1: 2.22357  Sterimol/B2: 2.95454  Sterimol/B3: 6.21024
  Sterimol/B4: 9.29809  Sterimol/L: 17.0926 
 
 Surface and Volume Properties
  Accessible surface: 630.863  Positive charged surface: 325.489  Negative charged surface: 305.374  Volume: 335
  Hydrophobic surface: 478.024  Hydrophilic surface: 152.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01917413
IBS-ZINC05047177