MMsINC Database Search


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MMsINC code: MMs00910722

Type: Neutral
Formula: C₁₇H₁₂N₂O₂S

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H12N2O2S/c20-15(12-9-18-13-6-2-1-5-11(12)13)10-22-17-19-14-7-3-4-8-16(14)21-17/h1-9,18H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2324 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -6.02718	SlogP: 4.2841	Reactive groups: 0

Topological Properties
Globularity: 0.00201988	Sterimol/B1: 2.3732	Sterimol/B2: 2.37692	Sterimol/B3: 2.95697
Sterimol/B4: 5.49773	Sterimol/L: 18.7689

Surface and Volume Properties
Accessible surface: 549.792	Positive charged surface: 273.575	Negative charged surface: 270.373	Volume: 282.25
Hydrophobic surface: 391.588	Hydrophilic surface: 158.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.