MMsINC Database Search


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MMsINC code: MMs00104412

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

s1cccc1C(=O)CC(C(C#N)C#N)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H18N2OS/c1-12-7-13(2)19(14(3)8-12)16(15(10-20)11-21)9-17(22)18-5-4-6-23-18/h4-8,15-16H,9H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.691 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -5.01529	SlogP: 4.69333	Reactive groups: 0

Topological Properties
Globularity: 0.290588	Sterimol/B1: 2.16335	Sterimol/B2: 4.22436	Sterimol/B3: 5.06292
Sterimol/B4: 9.73146	Sterimol/L: 13.7791

Surface and Volume Properties
Accessible surface: 549.84	Positive charged surface: 268.66	Negative charged surface: 281.179	Volume: 316.25
Hydrophobic surface: 411.122	Hydrophilic surface: 138.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.