MMsINC Database Search


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MMsINC code: MMs01109822

Type: Neutral
Formula: C₁₅H₁₂N₂O₄S

SMILES:

S(=O)(=O)(N)c1cc(NC(=O)c2oc3c(c2)cccc3)ccc1

InChI:

InChI=1/C15H12N2O4S/c16-22(19,20)12-6-3-5-11(9-12)17-15(18)14-8-10-4-1-2-7-13(10)21-14/h1-9H,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8213 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -5.17973	SlogP: 2.3325	Reactive groups: 0

Topological Properties
Globularity: 0.0367452	Sterimol/B1: 2.94547	Sterimol/B2: 3.4429	Sterimol/B3: 3.75181
Sterimol/B4: 5.40183	Sterimol/L: 16.5604

Surface and Volume Properties
Accessible surface: 533.148	Positive charged surface: 276.562	Negative charged surface: 251.617	Volume: 270.125
Hydrophobic surface: 350.05	Hydrophilic surface: 183.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01109823
CHEMSTAR-ZINC04163329