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OTAVA-ZINC05372494

 MMsINC code: MMs02593361
Type: Neutral
Formula: C19H16N2O3S
SMILES:   S1\C(=C/c2ccc(cc2)C)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C19H16N2O3S/c1-11-3-6-13(7-4-11)9-16-17(22)21-19(25-16)20-15-10-14(18(23)24)8-5-12(15)2/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/b16-9-

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Potential Energy
Epot(MMFF94)=110.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -5.61308  SlogP: 4.08404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00858912  Sterimol/B1: 2.45538  Sterimol/B2: 2.91311  Sterimol/B3: 4.03391
  Sterimol/B4: 6.23108  Sterimol/L: 17.8078 
 
 Surface and Volume Properties
  Accessible surface: 600.286  Positive charged surface: 328.868  Negative charged surface: 271.417  Volume: 322.25
  Hydrophobic surface: 406.383  Hydrophilic surface: 193.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02593362
OTAVA-ZINC05372494