MMsINC Database Search


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MMsINC code: MMs01909762

Type: Neutral
Formula: C₁₇H₁₁BrN₂OS

SMILES:

Brc1cc(ccc1OC)\C=C(\C#N)/c1sc2c(n1)cccc2

InChI:

InChI=1/C17H11BrN2OS/c1-21-15-7-6-11(9-13(15)18)8-12(10-19)17-20-14-4-2-3-5-16(14)22-17/h2-9H,1H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.233 kcal/mol

Physical Properties
Molecular Weight: 371.258 g/mol	logS: -5.67682	SlogP: 5.13158	Reactive groups: 0

Topological Properties
Globularity: 0.0932027	Sterimol/B1: 2.41883	Sterimol/B2: 2.55087	Sterimol/B3: 4.32182
Sterimol/B4: 10.5737	Sterimol/L: 14.3008

Surface and Volume Properties
Accessible surface: 551.329	Positive charged surface: 266.62	Negative charged surface: 284.709	Volume: 301.875
Hydrophobic surface: 454.332	Hydrophilic surface: 96.997

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.