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MMsINC code: MMs03156791

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

S1\C(=C\c2ncccc2)\C(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C17H14N2O2S/c20-16-15(12-14-8-4-5-10-18-14)22-17(21)19(16)11-9-13-6-2-1-3-7-13/h1-8,10,12H,9,11H2/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9639 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -3.70882	SlogP: 3.36057	Reactive groups: 0

Topological Properties
Globularity: 0.0132241	Sterimol/B1: 2.60329	Sterimol/B2: 2.88332	Sterimol/B3: 3.57394
Sterimol/B4: 4.94932	Sterimol/L: 18.4695

Surface and Volume Properties
Accessible surface: 545.797	Positive charged surface: 297.671	Negative charged surface: 248.126	Volume: 287.5
Hydrophobic surface: 432.214	Hydrophilic surface: 113.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.