MMsINC Database Search


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MMsINC code: MMs01648330

Type: Ionized
Formula: C₁₄H₁₂BrN₂O₃S-

SMILES:

Brc1cc(ccc1)C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C14H13BrN2O3S/c15-12-3-1-2-11(8-12)14(18)17-9-10-4-6-13(7-5-10)21(16,19)20/h1-8H,9H2,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.711 kcal/mol

Physical Properties
Molecular Weight: 368.231 g/mol	logS: -4.6403	SlogP: 2.6171	Reactive groups: 0

Topological Properties
Globularity: 0.0585083	Sterimol/B1: 3.1254	Sterimol/B2: 4.15165	Sterimol/B3: 4.25753
Sterimol/B4: 5.87272	Sterimol/L: 16.6163

Surface and Volume Properties
Accessible surface: 557.003	Positive charged surface: 216.863	Negative charged surface: 340.14	Volume: 285.25
Hydrophobic surface: 403.848	Hydrophilic surface: 153.155

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

search links for this molecule:

Parent related molecule:

MMs01648329
ENAMINE-ZINC05944125