MMsINC Database Search


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MMsINC code: MMs02805007

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₃S

SMILES:

Brc1ccc(S(=O)(=O)NCCc2c3cc(ccc3[nH]c2C)C)cc1OCC

InChI:

InChI=1/C20H23BrN2O3S/c1-4-26-20-12-15(6-7-18(20)21)27(24,25)22-10-9-16-14(3)23-19-8-5-13(2)11-17(16)19/h5-8,11-12,22-23H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4365 kcal/mol

Physical Properties
Molecular Weight: 451.385 g/mol	logS: -5.59742	SlogP: 4.46691	Reactive groups: 0

Topological Properties
Globularity: 0.121224	Sterimol/B1: 2.5208	Sterimol/B2: 4.839	Sterimol/B3: 6.71567
Sterimol/B4: 7.25949	Sterimol/L: 16.5018

Surface and Volume Properties
Accessible surface: 694.776	Positive charged surface: 377.242	Negative charged surface: 313.29	Volume: 385.375
Hydrophobic surface: 560.172	Hydrophilic surface: 134.604

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.