MMsINC Database Search


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MMsINC code: MMs02593389

Type: Ionized
Formula: C₁₉H₁₅N₂O₄S-

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C19H16N2O4S/c1-11-3-6-13(18(23)24)10-15(11)20-19-21-17(22)16(26-19)9-12-4-7-14(25-2)8-5-12/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/p-1/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1867 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.44999	SlogP: 2.44952	Reactive groups: 0

Topological Properties
Globularity: 0.041002	Sterimol/B1: 2.22657	Sterimol/B2: 3.28239	Sterimol/B3: 4.0289
Sterimol/B4: 8.31135	Sterimol/L: 19.3432

Surface and Volume Properties
Accessible surface: 624.888	Positive charged surface: 342.343	Negative charged surface: 282.544	Volume: 332.375
Hydrophobic surface: 420.325	Hydrophilic surface: 204.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02593388
OTAVA-ZINC05372553