MMsINC Database Search


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MMsINC code: MMs00748826

Type: Neutral
Formula: C₁₅H₁₁BrClNO₃S

SMILES:

Brc1cc(C(O)=O)c(NC(=O)CSc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C15H11BrClNO3S/c16-9-1-6-13(12(7-9)15(20)21)18-14(19)8-22-11-4-2-10(17)3-5-11/h1-7H,8H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4037 kcal/mol

Physical Properties
Molecular Weight: 400.68 g/mol	logS: -6.19679	SlogP: 4.5315	Reactive groups: 0

Topological Properties
Globularity: 0.010672	Sterimol/B1: 2.14425	Sterimol/B2: 3.0575	Sterimol/B3: 3.23073
Sterimol/B4: 6.52804	Sterimol/L: 19.1002

Surface and Volume Properties
Accessible surface: 577.643	Positive charged surface: 226.613	Negative charged surface: 351.03	Volume: 303
Hydrophobic surface: 425.756	Hydrophilic surface: 151.887

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

MMs00748827
CHEMBRIDGE-ZINC02998531