MMsINC Database Search


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MMsINC code: MMs00896114

Type: Neutral
Formula: C₁₉H₂₂BrNO₂S

SMILES:

Brc1cc(CNC(=O)CCSCc2ccc(cc2)C)c(OC)cc1

InChI:

InChI=1/C19H22BrNO2S/c1-14-3-5-15(6-4-14)13-24-10-9-19(22)21-12-16-11-17(20)7-8-18(16)23-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0016 kcal/mol

Physical Properties
Molecular Weight: 408.36 g/mol	logS: -5.7874	SlogP: 5.23862	Reactive groups: 0

Topological Properties
Globularity: 0.0379191	Sterimol/B1: 2.66276	Sterimol/B2: 4.72159	Sterimol/B3: 5.15154
Sterimol/B4: 5.87364	Sterimol/L: 21.0592

Surface and Volume Properties
Accessible surface: 696.101	Positive charged surface: 410.422	Negative charged surface: 285.679	Volume: 364
Hydrophobic surface: 608.991	Hydrophilic surface: 87.11

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.