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MMsINC code: MMs02979728

Type: Neutral
Formula: C₁₇H₁₅BrFNO₃S

SMILES:

Brc1cc(C2SCC(N2)C(O)=O)c(OCc2cc(F)ccc2)cc1

InChI:

InChI=1/C17H15BrFNO3S/c18-11-4-5-15(23-8-10-2-1-3-12(19)6-10)13(7-11)16-20-14(9-24-16)17(21)22/h1-7,14,16,20H,8-9H2,(H,21,22)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6179 kcal/mol

Physical Properties
Molecular Weight: 412.279 g/mol	logS: -5.34632	SlogP: 4.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0916997	Sterimol/B1: 2.50957	Sterimol/B2: 3.31322	Sterimol/B3: 5.05148
Sterimol/B4: 8.93279	Sterimol/L: 14.1453

Surface and Volume Properties
Accessible surface: 595.272	Positive charged surface: 287.763	Negative charged surface: 307.509	Volume: 324.75
Hydrophobic surface: 468.705	Hydrophilic surface: 126.567

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02979729
PUBCHEM-ZINC03013672