MMsINC Database Search


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MMsINC code: MMs00865584

Type: Neutral
Formula: C₁₇H₁₈BrNO₄S

SMILES:

Brc1cc(OCC)c(OCC)cc1CC1SC(=O)N(CC#C)C1=O

InChI:

InChI=1/C17H18BrNO4S/c1-4-7-19-16(20)15(24-17(19)21)9-11-8-13(22-5-2)14(23-6-3)10-12(11)18/h1,8,10,15H,5-7,9H2,2-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2571 kcal/mol

Physical Properties
Molecular Weight: 412.304 g/mol	logS: -5.8347	SlogP: 3.48618	Reactive groups: 0

Topological Properties
Globularity: 0.0545574	Sterimol/B1: 2.35272	Sterimol/B2: 3.62385	Sterimol/B3: 3.99196
Sterimol/B4: 9.98519	Sterimol/L: 17.0484

Surface and Volume Properties
Accessible surface: 625.853	Positive charged surface: 323.837	Negative charged surface: 302.016	Volume: 340.625
Hydrophobic surface: 446.9	Hydrophilic surface: 178.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.