MMsINC Database Search


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MMsINC code: MMs03140090

Type: Neutral
Formula: C₁₆H₁₄BrNO₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0523 kcal/mol

Physical Properties
Molecular Weight: 380.262 g/mol	logS: -5.40654	SlogP: 4.2856	Reactive groups: 0

Topological Properties
Globularity: 0.0410231	Sterimol/B1: 2.43785	Sterimol/B2: 4.48073	Sterimol/B3: 5.16607
Sterimol/B4: 6.26907	Sterimol/L: 17.4189

Surface and Volume Properties
Accessible surface: 578.91	Positive charged surface: 289.652	Negative charged surface: 289.258	Volume: 308.125
Hydrophobic surface: 432.294	Hydrophilic surface: 146.616

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03140091
PUBCHEM-ZINC04599863