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MMsINC code: MMs00995207

Type: Neutral
Formula: C₁₆H₁₄BrNO₃S

SMILES:

Brc1cc(C(O)=O)c(NC(=O)CSCc2ccccc2)cc1

InChI:

InChI=1/C16H14BrNO3S/c17-12-6-7-14(13(8-12)16(20)21)18-15(19)10-22-9-11-4-2-1-3-5-11/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)=76.7649 kcal/mol

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

Topological Properties
Globularity: 0.036349	Sterimol/B1: 3.3309	Sterimol/B2: 4.00524	Sterimol/B3: 4.26916
Sterimol/B4: 5.45711	Sterimol/L: 18.54

Surface and Volume Properties
Accessible surface: 591.392	Positive charged surface: 286.875	Negative charged surface: 304.517	Volume: 307.25
Hydrophobic surface: 437.527	Hydrophilic surface: 153.865

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

MMs00995208
CHEMDIV-ZINC05201041