MMsINC Database Search


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MMsINC code: MMs02122369

Type: Neutral
Formula: C₁₇H₁₄BrNOS

SMILES:

Brc1cc(\C=C\c2sc3c(n2)cccc3)c(OCC)cc1

InChI:

InChI=1/C17H14BrNOS/c1-2-20-15-9-8-13(18)11-12(15)7-10-17-19-14-5-3-4-6-16(14)21-17/h3-11H,2H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5619 kcal/mol

Physical Properties
Molecular Weight: 360.275 g/mol	logS: -5.61707	SlogP: 5.6279	Reactive groups: 0

Topological Properties
Globularity: 0.00517237	Sterimol/B1: 2.06827	Sterimol/B2: 2.37774	Sterimol/B3: 2.38053
Sterimol/B4: 10.4212	Sterimol/L: 15.8962

Surface and Volume Properties
Accessible surface: 579.674	Positive charged surface: 271.302	Negative charged surface: 308.372	Volume: 304
Hydrophobic surface: 524.041	Hydrophilic surface: 55.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.