MMsINC Database Search


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MMsINC code: MMs01533078

Type: Tautomer
Formula: C₁₆H₁₂N₂O₃S

SMILES:

SC1=Nc2c(ccc(c2)C(O)=O)C(=O)N1c1ccccc1C

InChI:

InChI=1/C16H12N2O3S/c1-9-4-2-3-5-13(9)18-14(19)11-7-6-10(15(20)21)8-12(11)17-16(18)22/h2-8H,1H3,(H,17,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7885 kcal/mol

Physical Properties
Molecular Weight: 312.349 g/mol	logS: -5.08361	SlogP: 3.27092	Reactive groups: 0

Topological Properties
Globularity: 0.104442	Sterimol/B1: 2.21658	Sterimol/B2: 4.10881	Sterimol/B3: 5.22408
Sterimol/B4: 6.24289	Sterimol/L: 16.2363

Surface and Volume Properties
Accessible surface: 507.863	Positive charged surface: 264.084	Negative charged surface: 243.779	Volume: 275.75
Hydrophobic surface: 333.471	Hydrophilic surface: 174.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01533077
ENAMINE-ZINC04200338