MMsINC Database Search


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MMsINC code: MMs02762154

Type: Ionized
Formula: C₁₇H₁₄BrO₃S-

SMILES:

Brc1ccc(cc1)C(=O)CC(Sc1cc(ccc1)C)C(=O)[O-]

InChI:

InChI=1/C17H15BrO3S/c1-11-3-2-4-14(9-11)22-16(17(20)21)10-15(19)12-5-7-13(18)8-6-12/h2-9,16H,10H2,1H3,(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4072 kcal/mol

Physical Properties
Molecular Weight: 378.266 g/mol	logS: -6.20805	SlogP: 3.24112	Reactive groups: 0

Topological Properties
Globularity: 0.0241501	Sterimol/B1: 1.97972	Sterimol/B2: 2.68035	Sterimol/B3: 3.62194
Sterimol/B4: 8.98637	Sterimol/L: 16.5506

Surface and Volume Properties
Accessible surface: 572.928	Positive charged surface: 242.87	Negative charged surface: 330.059	Volume: 314.875
Hydrophobic surface: 452.254	Hydrophilic surface: 120.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02762153
PUBCHEM-ZINC01057755