MMsINC Database Search


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MMsINC code: MMs01021590

Type: Neutral
Formula: C₁₄H₁₇BrN₄O₂S

SMILES:

Brc1cc(S(=O)(=O)NCc2ccc(N(C)C)cc2)c(nc1)N

InChI:

InChI=1/C14H17BrN4O2S/c1-19(2)12-5-3-10(4-6-12)8-18-22(20,21)13-7-11(15)9-17-14(13)16/h3-7,9,18H,8H2,1-2H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2904 kcal/mol

Physical Properties
Molecular Weight: 385.286 g/mol	logS: -2.78256	SlogP: 2.2372	Reactive groups: 0

Topological Properties
Globularity: 0.0686259	Sterimol/B1: 2.2379	Sterimol/B2: 4.54452	Sterimol/B3: 4.82645
Sterimol/B4: 6.02808	Sterimol/L: 17.0978

Surface and Volume Properties
Accessible surface: 571.005	Positive charged surface: 334.555	Negative charged surface: 236.449	Volume: 310.5
Hydrophobic surface: 429.364	Hydrophilic surface: 141.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.