MMsINC Database Search


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MMsINC code: MMs00893870

Type: Neutral
Formula: C₁₅H₂₁BrN₂O₄S

SMILES:

Brc1cc(CNC(=O)C2CCN(S(=O)(=O)C)CC2)c(OC)cc1

InChI:

InChI=1/C15H21BrN2O4S/c1-22-14-4-3-13(16)9-12(14)10-17-15(19)11-5-7-18(8-6-11)23(2,20)21/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6476 kcal/mol

Physical Properties
Molecular Weight: 405.313 g/mol	logS: -2.86468	SlogP: 2.0119	Reactive groups: 0

Topological Properties
Globularity: 0.092078	Sterimol/B1: 2.49193	Sterimol/B2: 2.87399	Sterimol/B3: 5.23363
Sterimol/B4: 8.83222	Sterimol/L: 16.7606

Surface and Volume Properties
Accessible surface: 625.068	Positive charged surface: 371.744	Negative charged surface: 253.324	Volume: 328.625
Hydrophobic surface: 519.223	Hydrophilic surface: 105.845

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.