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MMsINC code: MMs01471185

Type: Ionized
Formula: C₁₄H₁₃BrN₃O₃S-

SMILES:

Brc1cc(cnc1)C(=O)NC(C)c1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H14BrN3O3S/c1-9(10-2-4-13(5-3-10)22(16,20)21)18-14(19)11-6-12(15)8-17-7-11/h2-9H,1H3,(H3,16,18,19,20,21)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5494 kcal/mol

Physical Properties
Molecular Weight: 383.246 g/mol	logS: -3.70937	SlogP: 2.4022	Reactive groups: 0

Topological Properties
Globularity: 0.1011	Sterimol/B1: 2.13256	Sterimol/B2: 2.81721	Sterimol/B3: 4.497
Sterimol/B4: 7.31524	Sterimol/L: 17.6778

Surface and Volume Properties
Accessible surface: 568.166	Positive charged surface: 250.081	Negative charged surface: 318.086	Volume: 298.625
Hydrophobic surface: 392.609	Hydrophilic surface: 175.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01471184
ENAMINE-ZINC03490878