MMsINC Database Search


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MMsINC code: MMs02557153

Type: Neutral
Formula: C₁₈H₁₅BrN₄O₃S

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C18H15BrN4O3S/c1-12-9-10-20-18(21-12)23-27(25,26)16-7-5-15(6-8-16)22-17(24)13-3-2-4-14(19)11-13/h2-11H,1H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7801 kcal/mol

Physical Properties
Molecular Weight: 447.313 g/mol	logS: -5.92509	SlogP: 3.60062	Reactive groups: 0

Topological Properties
Globularity: 0.0628669	Sterimol/B1: 2.48752	Sterimol/B2: 3.6556	Sterimol/B3: 5.68289
Sterimol/B4: 8.20563	Sterimol/L: 17.9876

Surface and Volume Properties
Accessible surface: 647.545	Positive charged surface: 309.167	Negative charged surface: 338.378	Volume: 353.25
Hydrophobic surface: 503.3	Hydrophilic surface: 144.245

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.