MMsINC Database Search


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MMsINC code: MMs02817988

Type: Neutral
Formula: C₂₃H₂₅BrClNO₃S

SMILES:

Brc1cc2n(CCCC)c(CSc3ccc(Cl)cc3)c(c2cc1OC)C(OCC)=O

InChI:

InChI=1/C23H25BrClNO3S/c1-4-6-11-26-19-13-18(24)21(28-3)12-17(19)22(23(27)29-5-2)20(26)14-30-16-9-7-15(25)8-10-16/h7-10,12-13H,4-6,11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0749 kcal/mol

Physical Properties
Molecular Weight: 510.88 g/mol	logS: -8.13921	SlogP: 7.8677	Reactive groups: 0

Topological Properties
Globularity: 0.112964	Sterimol/B1: 2.17854	Sterimol/B2: 2.37992	Sterimol/B3: 5.847
Sterimol/B4: 12.1878	Sterimol/L: 18.9131

Surface and Volume Properties
Accessible surface: 774.045	Positive charged surface: 413.497	Negative charged surface: 354.578	Volume: 441.125
Hydrophobic surface: 674.472	Hydrophilic surface: 99.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.