MMsINC Database Search


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MMsINC code: MMs02995726

Type: Neutral
Formula: C₁₈H₁₄BrN₃O₂S

SMILES:

Brc1ccc(S(=O)(=O)N\N=C(/c2ccccc2)\c2ccncc2)cc1

InChI:

InChI=1/C18H14BrN3O2S/c19-16-6-8-17(9-7-16)25(23,24)22-21-18(14-4-2-1-3-5-14)15-10-12-20-13-11-15/h1-13,22H/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.005 kcal/mol

Physical Properties
Molecular Weight: 416.299 g/mol	logS: -5.41159	SlogP: 3.575	Reactive groups: 0

Topological Properties
Globularity: 0.112305	Sterimol/B1: 2.4816	Sterimol/B2: 4.08834	Sterimol/B3: 4.34789
Sterimol/B4: 9.6899	Sterimol/L: 14.5955

Surface and Volume Properties
Accessible surface: 605.475	Positive charged surface: 278.708	Negative charged surface: 326.767	Volume: 336
Hydrophobic surface: 511.775	Hydrophilic surface: 93.7

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.