MMsINC Database Search


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MMsINC code: MMs03397555

Type: Neutral
Formula: C₁₁H₁₁BrN₂S

SMILES:

BrC(CSc1[nH]c2cc(ccc2n1)C)=C

InChI:

InChI=1/C11H11BrN2S/c1-7-3-4-9-10(5-7)14-11(13-9)15-6-8(2)12/h3-5H,2,6H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4353 kcal/mol

Physical Properties
Molecular Weight: 283.193 g/mol	logS: -5.55695	SlogP: 3.98092	Reactive groups: 0

Topological Properties
Globularity: 0.0295084	Sterimol/B1: 3.00098	Sterimol/B2: 3.66529	Sterimol/B3: 4.15313
Sterimol/B4: 4.30122	Sterimol/L: 15.2657

Surface and Volume Properties
Accessible surface: 471.924	Positive charged surface: 220.605	Negative charged surface: 251.32	Volume: 230.125
Hydrophobic surface: 351.652	Hydrophilic surface: 120.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.