MMsINC Database Search


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MMsINC code: MMs02782678

Type: Neutral
Formula: C₂₀H₁₈BrN₃O₃S

SMILES:

Brc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C20H18BrN3O3S/c1-15-4-10-19(11-5-15)28(26,27)24(18-8-6-16(21)7-9-18)14-20(25)23-17-3-2-12-22-13-17/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.219 kcal/mol

Physical Properties
Molecular Weight: 460.352 g/mol	logS: -5.4249	SlogP: 3.98652	Reactive groups: 0

Topological Properties
Globularity: 0.0710329	Sterimol/B1: 3.20001	Sterimol/B2: 3.471	Sterimol/B3: 4.69576
Sterimol/B4: 10.3049	Sterimol/L: 17.9212

Surface and Volume Properties
Accessible surface: 669.733	Positive charged surface: 352.633	Negative charged surface: 317.101	Volume: 380.75
Hydrophobic surface: 573.547	Hydrophilic surface: 96.186

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.