MMsINC Database Search


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MMsINC code: MMs00895205

Type: Neutral
Formula: C₁₆H₁₅BrClNO₃S

SMILES:

Brc1ccc(S(=O)(=O)CCC(=O)NCc2ccccc2Cl)cc1

InChI:

InChI=1/C16H15BrClNO3S/c17-13-5-7-14(8-6-13)23(21,22)10-9-16(20)19-11-12-3-1-2-4-15(12)18/h1-8H,9-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.395 kcal/mol

Physical Properties
Molecular Weight: 416.723 g/mol	logS: -5.17264	SlogP: 3.8491	Reactive groups: 0

Topological Properties
Globularity: 0.0399048	Sterimol/B1: 2.53349	Sterimol/B2: 3.90992	Sterimol/B3: 3.93543
Sterimol/B4: 5.79855	Sterimol/L: 20.1965

Surface and Volume Properties
Accessible surface: 619.634	Positive charged surface: 257.344	Negative charged surface: 362.29	Volume: 327.125
Hydrophobic surface: 513.804	Hydrophilic surface: 105.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.