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MMsINC code: MMs03121838

Type: Neutral
Formula: C₁₆H₁₂N₂O₃S₂

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(CC(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C16H12N2O3S2/c19-14(17-11-5-2-1-3-6-11)10-18-15(20)13(23-16(18)21)9-12-7-4-8-22-12/h1-9H,10H2,(H,17,19)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9817 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -4.78777	SlogP: 3.4231	Reactive groups: 0

Topological Properties
Globularity: 0.0850829	Sterimol/B1: 2.99819	Sterimol/B2: 4.14908	Sterimol/B3: 4.71267
Sterimol/B4: 6.97093	Sterimol/L: 15.6078

Surface and Volume Properties
Accessible surface: 558.166	Positive charged surface: 266.079	Negative charged surface: 292.087	Volume: 295.5
Hydrophobic surface: 410.691	Hydrophilic surface: 147.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.