MMsINC Database Search


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MMsINC code: MMs00862190

Type: Neutral
Formula: C₂₃H₂₃BrN₂O₃S

SMILES:

Brc1cc2c([nH]c(C)c2CCNS(=O)(=O)c2c3c(cccc3)c(OCC)cc2)cc1

InChI:

InChI=1/C23H23BrN2O3S/c1-3-29-22-10-11-23(19-7-5-4-6-18(19)22)30(27,28)25-13-12-17-15(2)26-21-9-8-16(24)14-20(17)21/h4-11,14,25-26H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9788 kcal/mol

Physical Properties
Molecular Weight: 487.418 g/mol	logS: -7.00138	SlogP: 5.31169	Reactive groups: 0

Topological Properties
Globularity: 0.22904	Sterimol/B1: 3.121	Sterimol/B2: 3.31544	Sterimol/B3: 7.15655
Sterimol/B4: 8.97224	Sterimol/L: 15.4987

Surface and Volume Properties
Accessible surface: 718.083	Positive charged surface: 367.403	Negative charged surface: 338.421	Volume: 413.75
Hydrophobic surface: 592.816	Hydrophilic surface: 125.267

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.