MMsINC Database Search


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MMsINC code: MMs02056994

Type: Neutral
Formula: C₁₄H₈BrNO₂S

SMILES:

Brc1ccccc1C(=O)N1SC(=O)c2c1cccc2

InChI:

InChI=1/C14H8BrNO2S/c15-11-7-3-1-5-9(11)13(17)16-12-8-4-2-6-10(12)14(18)19-16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.982 kcal/mol

Physical Properties
Molecular Weight: 334.193 g/mol	logS: -5.95278	SlogP: 3.8979	Reactive groups: 0

Topological Properties
Globularity: 0.0306153	Sterimol/B1: 2.66046	Sterimol/B2: 3.51519	Sterimol/B3: 4.72009
Sterimol/B4: 5.36833	Sterimol/L: 14.2775

Surface and Volume Properties
Accessible surface: 471.748	Positive charged surface: 186.331	Negative charged surface: 285.417	Volume: 253.125
Hydrophobic surface: 405.902	Hydrophilic surface: 65.846

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.