MMsINC Database Search


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MMsINC code: MMs02707544

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

s1ccc(C)c1\C=C(\C(=O)NCc1ccc(OC)cc1)/C#N

InChI:

InChI=1/C17H16N2O2S/c1-12-7-8-22-16(12)9-14(10-18)17(20)19-11-13-3-5-15(21-2)6-4-13/h3-9H,11H2,1-2H3,(H,19,20)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0135 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.20921	SlogP: 3.5549	Reactive groups: 0

Topological Properties
Globularity: 0.0375654	Sterimol/B1: 2.8382	Sterimol/B2: 3.07535	Sterimol/B3: 4.39794
Sterimol/B4: 6.08579	Sterimol/L: 18.5315

Surface and Volume Properties
Accessible surface: 571.617	Positive charged surface: 327.805	Negative charged surface: 243.812	Volume: 298.125
Hydrophobic surface: 460.723	Hydrophilic surface: 110.894

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.