MMsINC Database Search


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MMsINC code: MMs01898308

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

s1cc(nc1/C(=C/Nc1cc(OC)ccc1)/C#N)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H19N3O3S/c1-25-17-6-4-5-16(10-17)23-12-15(11-22)21-24-18(13-28-21)14-7-8-19(26-2)20(9-14)27-3/h4-10,12-13,23H,1-3H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.973 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -4.85654	SlogP: 4.81248	Reactive groups: 0

Topological Properties
Globularity: 0.00315154	Sterimol/B1: 2.44819	Sterimol/B2: 2.54663	Sterimol/B3: 5.16339
Sterimol/B4: 5.20328	Sterimol/L: 22.9142

Surface and Volume Properties
Accessible surface: 684.962	Positive charged surface: 434.994	Negative charged surface: 249.968	Volume: 371.5
Hydrophobic surface: 570.285	Hydrophilic surface: 114.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.