MMsINC Database Search


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MMsINC code: MMs02593516

Type: Ionized
Formula: C₁₉H₁₅N₂O₃S-

SMILES:

S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C19H16N2O3S/c1-2-12-5-9-15(10-6-12)20-19-21-17(22)16(25-19)11-13-3-7-14(8-4-13)18(23)24/h3-11H,2H2,1H3,(H,23,24)(H,20,21,22)/p-1/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2928 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -6.22828	SlogP: 2.69487	Reactive groups: 0

Topological Properties
Globularity: 0.0349754	Sterimol/B1: 2.76222	Sterimol/B2: 4.08077	Sterimol/B3: 4.52926
Sterimol/B4: 5.78401	Sterimol/L: 19.6138

Surface and Volume Properties
Accessible surface: 609.688	Positive charged surface: 319.312	Negative charged surface: 290.376	Volume: 322.875
Hydrophobic surface: 385.71	Hydrophilic surface: 223.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02593515
OTAVA-ZINC05372899