MMsINC Database Search


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MMsINC code: MMs01342009

Type: Neutral
Formula: C₂₁H₂₀BrNO₃S

SMILES:

Brc1cc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c(OCC)cc1

InChI:

InChI=1/C21H20BrNO3S/c1-2-26-20-13-12-18(22)15-21(20)27(24,25)23-19-11-7-6-10-17(19)14-16-8-4-3-5-9-16/h3-13,15,23H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9544 kcal/mol

Physical Properties
Molecular Weight: 446.365 g/mol	logS: -6.31763	SlogP: 5.23937	Reactive groups: 0

Topological Properties
Globularity: 0.193778	Sterimol/B1: 2.13565	Sterimol/B2: 2.97293	Sterimol/B3: 5.58265
Sterimol/B4: 9.67556	Sterimol/L: 15.2055

Surface and Volume Properties
Accessible surface: 633.805	Positive charged surface: 307.377	Negative charged surface: 326.427	Volume: 376.625
Hydrophobic surface: 560.638	Hydrophilic surface: 73.167

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.