MMsINC Database Search


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MMsINC code: MMs00862971

Type: Neutral
Formula: C₁₄H₁₇BrN₂O₂S

SMILES:

Brc1c(n(S(=O)(=O)c2c(cc(cc2C)C)C)nc1C)C

InChI:

InChI=1/C14H17BrN2O2S/c1-8-6-9(2)14(10(3)7-8)20(18,19)17-12(5)13(15)11(4)16-17/h6-7H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.217 kcal/mol

Physical Properties
Molecular Weight: 357.272 g/mol	logS: -4.27391	SlogP: 3.4247	Reactive groups: 0

Topological Properties
Globularity: 0.148555	Sterimol/B1: 2.9473	Sterimol/B2: 3.5235	Sterimol/B3: 5.70356
Sterimol/B4: 6.27699	Sterimol/L: 13.628

Surface and Volume Properties
Accessible surface: 513.306	Positive charged surface: 243.675	Negative charged surface: 269.631	Volume: 290.375
Hydrophobic surface: 453.285	Hydrophilic surface: 60.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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.