MMsINC Database Search


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MMsINC code: MMs01451711

Type: Neutral
Formula: C₁₇H₁₃BrO₅S

SMILES:

Brc1sc(cc1)C(=O)COC(=O)c1oc2c(cccc2)c1COC

InChI:

InChI=1/C17H13BrO5S/c1-21-8-11-10-4-2-3-5-13(10)23-16(11)17(20)22-9-12(19)14-6-7-15(18)24-14/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5456 kcal/mol

Physical Properties
Molecular Weight: 409.256 g/mol	logS: -6.78863	SlogP: 4.7093	Reactive groups: 0

Topological Properties
Globularity: 0.0127081	Sterimol/B1: 1.969	Sterimol/B2: 2.48138	Sterimol/B3: 3.22186
Sterimol/B4: 9.37985	Sterimol/L: 18.9703

Surface and Volume Properties
Accessible surface: 615.891	Positive charged surface: 306.782	Negative charged surface: 304.033	Volume: 322.5
Hydrophobic surface: 524.045	Hydrophilic surface: 91.846

Pharmacophoric Properties
Hydrogen bond donors: 0	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.