MMsINC Database Search


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MMsINC code: MMs01689151

Type: Neutral
Formula: C₁₇H₂₀BrNO₄S

SMILES:

Brc1cc(S(=O)(=O)N(Cc2ccc(OCC)cc2)C)ccc1OC

InChI:

InChI=1/C17H20BrNO4S/c1-4-23-14-7-5-13(6-8-14)12-19(2)24(20,21)15-9-10-17(22-3)16(18)11-15/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.242 kcal/mol

Physical Properties
Molecular Weight: 414.32 g/mol	logS: -4.5847	SlogP: 3.9435	Reactive groups: 0

Topological Properties
Globularity: 0.0387606	Sterimol/B1: 3.48619	Sterimol/B2: 4.46785	Sterimol/B3: 4.73649
Sterimol/B4: 4.92868	Sterimol/L: 19.9994

Surface and Volume Properties
Accessible surface: 623.874	Positive charged surface: 371.659	Negative charged surface: 252.215	Volume: 344.625
Hydrophobic surface: 536.935	Hydrophilic surface: 86.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.