MMsINC Database Search


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MMsINC code: MMs00208512

Type: Neutral
Formula: C₁₄H₁₅BrN₂O₂S

SMILES:

Brc1cc(C)c(cc1S(=O)(=O)NCc1cccnc1)C

InChI:

InChI=1/C14H15BrN2O2S/c1-10-6-13(15)14(7-11(10)2)20(18,19)17-9-12-4-3-5-16-8-12/h3-8,17H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7428 kcal/mol

Physical Properties
Molecular Weight: 355.256 g/mol	logS: -3.77085	SlogP: 3.20584	Reactive groups: 0

Topological Properties
Globularity: 0.108588	Sterimol/B1: 2.50091	Sterimol/B2: 3.28653	Sterimol/B3: 5.2356
Sterimol/B4: 6.26359	Sterimol/L: 15.2943

Surface and Volume Properties
Accessible surface: 523.858	Positive charged surface: 282.417	Negative charged surface: 241.442	Volume: 284.875
Hydrophobic surface: 435.479	Hydrophilic surface: 88.379

Pharmacophoric Properties
Hydrogen bond donors: 1	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.