MMsINC Database Search


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MMsINC code: MMs00795394

Type: Neutral
Formula: C₂₀H₁₄N₂O₃S

SMILES:

S(CC(=O)Nc1c2c3c(cc1)C(=O)NC(=O)c3ccc2)c1ccccc1

InChI:

InChI=1/C20H14N2O3S/c23-17(11-26-12-5-2-1-3-6-12)21-16-10-9-15-18-13(16)7-4-8-14(18)19(24)22-20(15)25/h1-10H,11H2,(H,21,23)(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8839 kcal/mol

Physical Properties
Molecular Weight: 362.409 g/mol	logS: -6.93643	SlogP: 3.4542	Reactive groups: 0

Topological Properties
Globularity: 0.00741804	Sterimol/B1: 2.44519	Sterimol/B2: 2.81481	Sterimol/B3: 4.72178
Sterimol/B4: 5.42333	Sterimol/L: 18.9757

Surface and Volume Properties
Accessible surface: 578.441	Positive charged surface: 294.778	Negative charged surface: 273.943	Volume: 322
Hydrophobic surface: 392.955	Hydrophilic surface: 185.486

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: no related molecules available.