MMsINC Database Search


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MMsINC code: MMs01269412

Type: Neutral
Formula: C₁₈H₂₁BrN₂O₅S₂

SMILES:

Brc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OCC)cc1

InChI:

InChI=1/C18H21BrN2O5S2/c1-2-26-17-10-5-14(19)13-18(17)27(22,23)20-15-6-8-16(9-7-15)28(24,25)21-11-3-4-12-21/h5-10,13,20H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6777 kcal/mol

Physical Properties
Molecular Weight: 489.411 g/mol	logS: -4.98064	SlogP: 3.4331	Reactive groups: 0

Topological Properties
Globularity: 0.209578	Sterimol/B1: 2.37344	Sterimol/B2: 4.65236	Sterimol/B3: 5.63733
Sterimol/B4: 9.53003	Sterimol/L: 14.3792

Surface and Volume Properties
Accessible surface: 669.651	Positive charged surface: 352.873	Negative charged surface: 316.778	Volume: 383.125
Hydrophobic surface: 514.441	Hydrophilic surface: 155.21

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.