MMsINC Database Search


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MMsINC code: MMs03140091

Type: Ionized
Formula: C₁₆H₁₃BrNO₃S-

SMILES:

Brc1ccccc1CSCC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H14BrNO3S/c17-13-7-3-1-5-11(13)9-22-10-15(19)18-14-8-4-2-6-12(14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4785 kcal/mol

Physical Properties
Molecular Weight: 379.254 g/mol	logS: -5.66699	SlogP: 2.9509	Reactive groups: 0

Topological Properties
Globularity: 0.054631	Sterimol/B1: 2.16737	Sterimol/B2: 3.61299	Sterimol/B3: 4.73559
Sterimol/B4: 6.2384	Sterimol/L: 17.4212

Surface and Volume Properties
Accessible surface: 573.32	Positive charged surface: 250.02	Negative charged surface: 323.3	Volume: 306.5
Hydrophobic surface: 429.19	Hydrophilic surface: 144.13

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

MMs03140090
PUBCHEM-ZINC04599863