MMsINC Database Search


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MMsINC code: MMs01979854

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₄S₂

SMILES:

Brc1cc(ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1)C

InChI:

InChI=1/C18H16BrN3O4S2/c1-12-2-7-16(15(19)10-12)26-11-17(23)21-13-3-5-14(6-4-13)28(24,25)22-18-20-8-9-27-18/h2-10H,11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8991 kcal/mol

Physical Properties
Molecular Weight: 482.379 g/mol	logS: -6.12921	SlogP: 4.03232	Reactive groups: 0

Topological Properties
Globularity: 0.02126	Sterimol/B1: 3.23408	Sterimol/B2: 3.89254	Sterimol/B3: 4.31757
Sterimol/B4: 6.11777	Sterimol/L: 20.5566

Surface and Volume Properties
Accessible surface: 687.505	Positive charged surface: 340.356	Negative charged surface: 347.149	Volume: 373
Hydrophobic surface: 527.236	Hydrophilic surface: 160.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.