MMsINC Database Search


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MMsINC code: MMs02574324

Type: Neutral
Formula: C₁₇H₁₈BrN₃OS

SMILES:

Brc1ccc(cc1)COc1ccccc1\C=N\N=C(\S)/NCC

InChI:

InChI=1/C17H18BrN3OS/c1-2-19-17(23)21-20-11-14-5-3-4-6-16(14)22-12-13-7-9-15(18)10-8-13/h3-11H,2,12H2,1H3,(H2,19,21,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5713 kcal/mol

Physical Properties
Molecular Weight: 392.321 g/mol	logS: -6.14532	SlogP: 4.5237	Reactive groups: 0

Topological Properties
Globularity: 0.05989	Sterimol/B1: 2.83489	Sterimol/B2: 3.61684	Sterimol/B3: 3.62169
Sterimol/B4: 8.98138	Sterimol/L: 15.6627

Surface and Volume Properties
Accessible surface: 594.386	Positive charged surface: 345.772	Negative charged surface: 248.613	Volume: 337.5
Hydrophobic surface: 484.656	Hydrophilic surface: 109.73

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.