MMsINC Database Search


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MMsINC code: MMs01739817

Type: Ionized
Formula: C₉H₈BrN₂O₃S-

SMILES:

Brc1cc(cnc1)C(=O)NC(C(=O)[O-])CS

InChI:

InChI=1/C9H9BrN2O3S/c10-6-1-5(2-11-3-6)8(13)12-7(4-16)9(14)15/h1-3,7,16H,4H2,(H,12,13)(H,14,15)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3379 kcal/mol

Physical Properties
Molecular Weight: 304.144 g/mol	logS: -2.60801	SlogP: -0.3778	Reactive groups: 1

Topological Properties
Globularity: 0.0755286	Sterimol/B1: 2.70499	Sterimol/B2: 3.52249	Sterimol/B3: 3.76416
Sterimol/B4: 5.06124	Sterimol/L: 13.5579

Surface and Volume Properties
Accessible surface: 444.742	Positive charged surface: 181.324	Negative charged surface: 263.418	Volume: 220.75
Hydrophobic surface: 255.523	Hydrophilic surface: 189.219

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

MMs01739816
IBS-ZINC00495560