MMsINC Database Search


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MMsINC code: MMs01760010

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂S

SMILES:

Brc1ccc(S(=O)(=O)Nc2ccc(cc2)Cc2ccncc2)cc1

InChI:

InChI=1/C18H15BrN2O2S/c19-16-3-7-18(8-4-16)24(22,23)21-17-5-1-14(2-6-17)13-15-9-11-20-12-10-15/h1-12,21H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6232 kcal/mol

Physical Properties
Molecular Weight: 403.3 g/mol	logS: -4.99535	SlogP: 4.23567	Reactive groups: 0

Topological Properties
Globularity: 0.121417	Sterimol/B1: 2.66003	Sterimol/B2: 4.88849	Sterimol/B3: 5.20292
Sterimol/B4: 5.48229	Sterimol/L: 16.0574

Surface and Volume Properties
Accessible surface: 589.135	Positive charged surface: 306.433	Negative charged surface: 282.702	Volume: 329
Hydrophobic surface: 492.684	Hydrophilic surface: 96.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.