MMsINC Database Search


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MMsINC code: MMs01551863

Type: Neutral
Formula: C₁₇H₁₆BrNO₄S

SMILES:

Brc1cc(NC(=O)COC(=O)c2ccc(SC)cc2OC)ccc1

InChI:

InChI=1/C17H16BrNO4S/c1-22-15-9-13(24-2)6-7-14(15)17(21)23-10-16(20)19-12-5-3-4-11(18)8-12/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5137 kcal/mol

Physical Properties
Molecular Weight: 410.288 g/mol	logS: -5.92521	SlogP: 3.9751	Reactive groups: 0

Topological Properties
Globularity: 0.0137099	Sterimol/B1: 2.56788	Sterimol/B2: 2.69639	Sterimol/B3: 3.73242
Sterimol/B4: 8.87588	Sterimol/L: 19.2412

Surface and Volume Properties
Accessible surface: 639.446	Positive charged surface: 338.164	Negative charged surface: 301.282	Volume: 334.5
Hydrophobic surface: 516.313	Hydrophilic surface: 123.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.