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MMsINC code: MMs01691147

Type: Neutral
Formula: C₁₇H₂₂BrN₂O₃S+

SMILES:

Brc1cc(S(=O)(=O)NCC([NH+](C)C)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C17H21BrN2O3S/c1-20(2)17(13-7-9-15(23-3)10-8-13)12-19-24(21,22)16-6-4-5-14(18)11-16/h4-11,17,19H,12H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7943 kcal/mol

Physical Properties
Molecular Weight: 414.344 g/mol	logS: -4.00503	SlogP: 1.7173	Reactive groups: 0

Topological Properties
Globularity: 0.135797	Sterimol/B1: 2.00569	Sterimol/B2: 3.79978	Sterimol/B3: 6.57598
Sterimol/B4: 8.02133	Sterimol/L: 15.7174

Surface and Volume Properties
Accessible surface: 626.591	Positive charged surface: 372.477	Negative charged surface: 254.115	Volume: 355.125
Hydrophobic surface: 503.295	Hydrophilic surface: 123.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01691148
ENAMINE-ZINC06650153