MMsINC Database Search


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MMsINC code: MMs01687551

Type: Neutral
Formula: C₁₆H₁₈BrNO₃S

SMILES:

Brc1ccc(cc1)CN(S(=O)(=O)c1ccc(OCC)cc1)C

InChI:

InChI=1/C16H18BrNO3S/c1-3-21-15-8-10-16(11-9-15)22(19,20)18(2)12-13-4-6-14(17)7-5-13/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0074 kcal/mol

Physical Properties
Molecular Weight: 384.294 g/mol	logS: -4.53432	SlogP: 3.9349	Reactive groups: 0

Topological Properties
Globularity: 0.0516086	Sterimol/B1: 2.73091	Sterimol/B2: 3.42509	Sterimol/B3: 4.81349
Sterimol/B4: 4.87563	Sterimol/L: 19.2474

Surface and Volume Properties
Accessible surface: 587.429	Positive charged surface: 308.425	Negative charged surface: 279.004	Volume: 319.875
Hydrophobic surface: 503.236	Hydrophilic surface: 84.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.