MMsINC Database Search


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MMsINC code: MMs02593456

Type: Neutral
Formula: C₁₅H₉BrN₂O₄S

SMILES:

Brc1oc(cc1)\C=C\1/SC(=NC/1=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H9BrN2O4S/c16-12-6-5-8(22-12)7-11-13(19)18-15(23-11)17-10-4-2-1-3-9(10)14(20)21/h1-7H,(H,20,21)(H,17,18,19)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.436 kcal/mol

Physical Properties
Molecular Weight: 393.217 g/mol	logS: -6.13191	SlogP: 3.8227	Reactive groups: 0

Topological Properties
Globularity: 0.00720291	Sterimol/B1: 2.61726	Sterimol/B2: 2.83833	Sterimol/B3: 3.22675
Sterimol/B4: 6.69875	Sterimol/L: 16.5718

Surface and Volume Properties
Accessible surface: 559.82	Positive charged surface: 243.022	Negative charged surface: 316.798	Volume: 291.75
Hydrophobic surface: 372.369	Hydrophilic surface: 187.451

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02593457
OTAVA-ZINC05372740