MMsINC Database Search


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MMsINC code: MMs02764277

Type: Neutral
Formula: C₁₄H₁₃BrN₂O₃S

SMILES:

Brc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C

InChI:

InChI=1/C14H13BrN2O3S/c1-21(19,20)17-12-8-4-2-6-10(12)14(18)16-13-9-5-3-7-11(13)15/h2-9,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0136 kcal/mol

Physical Properties
Molecular Weight: 369.239 g/mol	logS: -4.28324	SlogP: 3.0729	Reactive groups: 0

Topological Properties
Globularity: 0.0488701	Sterimol/B1: 1.969	Sterimol/B2: 2.9704	Sterimol/B3: 4.17181
Sterimol/B4: 7.57944	Sterimol/L: 13.8303

Surface and Volume Properties
Accessible surface: 527.535	Positive charged surface: 225.917	Negative charged surface: 301.617	Volume: 283.875
Hydrophobic surface: 427.934	Hydrophilic surface: 99.601

Pharmacophoric Properties
Hydrogen bond donors: 2	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.