MMsINC Database Search


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MMsINC code: MMs02589334

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S1\C(=C\c2cc(OC)ccc2)\C(=O)N=C1Nc1ccccc1C

InChI:

InChI=1/C18H16N2O2S/c1-12-6-3-4-9-15(12)19-18-20-17(21)16(23-18)11-13-7-5-8-14(10-13)22-2/h3-11H,1-2H3,(H,19,20,21)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.469 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.22014	SlogP: 4.08602	Reactive groups: 0

Topological Properties
Globularity: 0.00898441	Sterimol/B1: 1.969	Sterimol/B2: 2.29662	Sterimol/B3: 3.01346
Sterimol/B4: 7.6241	Sterimol/L: 19.1402

Surface and Volume Properties
Accessible surface: 570.474	Positive charged surface: 332.487	Negative charged surface: 237.987	Volume: 303.375
Hydrophobic surface: 459.016	Hydrophilic surface: 111.458

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