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MMsINC code: MMs01693519

Type: Ionized
Formula: C₁₆H₁₆BrN₂O₃S-

SMILES:

Brc1ccc(cc1)CC(=O)NC(C)c1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C16H17BrN2O3S/c1-11(13-4-8-15(9-5-13)23(18,21)22)19-16(20)10-12-2-6-14(17)7-3-12/h2-9,11H,10H2,1H3,(H3,18,19,20,21,22)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3686 kcal/mol

Physical Properties
Molecular Weight: 396.285 g/mol	logS: -5.02898	SlogP: 2.93607	Reactive groups: 0

Topological Properties
Globularity: 0.107097	Sterimol/B1: 2.14141	Sterimol/B2: 3.46665	Sterimol/B3: 3.88534
Sterimol/B4: 9.74285	Sterimol/L: 15.2279

Surface and Volume Properties
Accessible surface: 601.839	Positive charged surface: 258.358	Negative charged surface: 343.481	Volume: 322
Hydrophobic surface: 447.538	Hydrophilic surface: 154.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs01693518
ENAMINE-ZINC06653197