MMsINC Database Search


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MMsINC code: MMs00278264

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

s1cccc1C(=O)CC(C(C#N)C#N)c1ccc(cc1C)C

InChI:

InChI=1/C18H16N2OS/c1-12-5-6-15(13(2)8-12)16(14(10-19)11-20)9-17(21)18-4-3-7-22-18/h3-8,14,16H,9H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2477 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.54137	SlogP: 4.38491	Reactive groups: 0

Topological Properties
Globularity: 0.220369	Sterimol/B1: 2.16363	Sterimol/B2: 3.32654	Sterimol/B3: 5.00199
Sterimol/B4: 9.5734	Sterimol/L: 13.8108

Surface and Volume Properties
Accessible surface: 549.284	Positive charged surface: 262.647	Negative charged surface: 286.637	Volume: 303.875
Hydrophobic surface: 407.656	Hydrophilic surface: 141.628

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.