MMsINC Database Search


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MMsINC code: MMs01395783

Type: Neutral
Formula: C₁₇H₂₀BrNO₃S

SMILES:

Brc1cc(S(=O)(=O)Nc2c(cc(cc2C)C)C)c(OCC)cc1

InChI:

InChI=1/C17H20BrNO3S/c1-5-22-15-7-6-14(18)10-16(15)23(20,21)19-17-12(3)8-11(2)9-13(17)4/h6-10,19H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7875 kcal/mol

Physical Properties
Molecular Weight: 398.321 g/mol	logS: -5.30956	SlogP: 4.57386	Reactive groups: 0

Topological Properties
Globularity: 0.305317	Sterimol/B1: 2.12594	Sterimol/B2: 4.59012	Sterimol/B3: 4.59307
Sterimol/B4: 9.45147	Sterimol/L: 13.447

Surface and Volume Properties
Accessible surface: 568.046	Positive charged surface: 298.511	Negative charged surface: 269.534	Volume: 332.125
Hydrophobic surface: 487.511	Hydrophilic surface: 80.535

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.