MMsINC Database Search


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MMsINC code: MMs01742605

Type: Neutral
Formula: C₁₇H₁₄N₂OS

SMILES:

s1cccc1C(=O)CC(C(C#N)C#N)c1ccccc1C

InChI:

InChI=1/C17H14N2OS/c1-12-5-2-3-6-14(12)15(13(10-18)11-19)9-16(20)17-7-4-8-21-17/h2-8,13,15H,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.264 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -4.06745	SlogP: 4.07649	Reactive groups: 0

Topological Properties
Globularity: 0.226224	Sterimol/B1: 1.97338	Sterimol/B2: 4.34341	Sterimol/B3: 6.64398
Sterimol/B4: 7.05343	Sterimol/L: 13.6487

Surface and Volume Properties
Accessible surface: 517.041	Positive charged surface: 237.962	Negative charged surface: 279.079	Volume: 283.5
Hydrophobic surface: 379.476	Hydrophilic surface: 137.565

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.