MMsINC Database Search


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MMsINC code: MMs00190265

Type: Tautomer
Formula: C₂₄H₁₆N₂O₄S

SMILES:

s1c2c(nc1N1C(C(C(=O)c3ccccc3)=C(O)C1=O)c1ccc(O)cc1)cccc2

InChI:

InChI=1/C24H16N2O4S/c27-16-12-10-14(11-13-16)20-19(21(28)15-6-2-1-3-7-15)22(29)23(30)26(20)24-25-17-8-4-5-9-18(17)31-24/h1-13,20,27,29H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0272 kcal/mol

Physical Properties
Molecular Weight: 428.468 g/mol	logS: -6.61136	SlogP: 4.8803	Reactive groups: 1

Topological Properties
Globularity: 0.181516	Sterimol/B1: 2.30397	Sterimol/B2: 2.62	Sterimol/B3: 7.19084
Sterimol/B4: 8.72715	Sterimol/L: 17.4509

Surface and Volume Properties
Accessible surface: 655.266	Positive charged surface: 344.539	Negative charged surface: 310.726	Volume: 382.625
Hydrophobic surface: 480.112	Hydrophilic surface: 175.154

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00190264
ASINEX-ZINC00846440