MMsINC Database Search


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MMsINC code: MMs02749184

Type: Neutral
Formula: C₂₁H₂₀BrN₃O₃S

SMILES:

Brc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2ccncc2)ccc1

InChI:

InChI=1/C21H20BrN3O3S/c1-16-5-7-20(8-6-16)29(27,28)25(19-4-2-3-18(22)13-19)15-21(26)24-14-17-9-11-23-12-10-17/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9163 kcal/mol

Physical Properties
Molecular Weight: 474.379 g/mol	logS: -5.36894	SlogP: 3.93062	Reactive groups: 0

Topological Properties
Globularity: 0.0878074	Sterimol/B1: 2.2591	Sterimol/B2: 3.31986	Sterimol/B3: 5.09095
Sterimol/B4: 11.2695	Sterimol/L: 17.1564

Surface and Volume Properties
Accessible surface: 706.036	Positive charged surface: 387.251	Negative charged surface: 318.785	Volume: 397.875
Hydrophobic surface: 603.335	Hydrophilic surface: 102.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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.