MMsINC Database Search


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MMsINC code: MMs00298164

Type: Neutral
Formula: C₁₁H₁₂BrNO₃S

SMILES:

Brc1ccc(cc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C11H12BrNO3S/c12-9-3-1-8(2-4-9)11(14)13-10-5-6-17(15,16)7-10/h1-4,10H,5-7H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3765 kcal/mol

Physical Properties
Molecular Weight: 318.191 g/mol	logS: -3.08318	SlogP: 1.366	Reactive groups: 0

Topological Properties
Globularity: 0.0643666	Sterimol/B1: 2.50618	Sterimol/B2: 2.98959	Sterimol/B3: 4.139
Sterimol/B4: 5.13648	Sterimol/L: 15.3191

Surface and Volume Properties
Accessible surface: 476.965	Positive charged surface: 203.34	Negative charged surface: 273.625	Volume: 239.75
Hydrophobic surface: 367.032	Hydrophilic surface: 109.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.