MMsINC Database Search


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MMsINC code: MMs01395787

Type: Neutral
Formula: C₁₆H₁₈BrNO₃S

SMILES:

Brc1cc(S(=O)(=O)Nc2cc(cc(c2)C)C)c(OCC)cc1

InChI:

InChI=1/C16H18BrNO3S/c1-4-21-15-6-5-13(17)10-16(15)22(19,20)18-14-8-11(2)7-12(3)9-14/h5-10,18H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4182 kcal/mol

Physical Properties
Molecular Weight: 384.294 g/mol	logS: -5.46254	SlogP: 4.26544	Reactive groups: 0

Topological Properties
Globularity: 0.237998	Sterimol/B1: 3.36916	Sterimol/B2: 4.04696	Sterimol/B3: 5.12968
Sterimol/B4: 8.69838	Sterimol/L: 13.3027

Surface and Volume Properties
Accessible surface: 574.963	Positive charged surface: 292.011	Negative charged surface: 282.952	Volume: 316.625
Hydrophobic surface: 478.926	Hydrophilic surface: 96.037

Pharmacophoric Properties
Hydrogen bond donors: 1	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.