MMsINC Database Search


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MMsINC code: MMs00152147

Type: Neutral
Formula: C₂₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1)c1ccc(N2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C23H18N2O4S/c1-2-16-24(17-8-4-3-5-9-17)30(28,29)19-14-12-18(13-15-19)25-22(26)20-10-6-7-11-21(20)23(25)27/h2-15H,1,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.913 kcal/mol

Physical Properties
Molecular Weight: 418.473 g/mol	logS: -5.99224	SlogP: 3.8685	Reactive groups: 0

Topological Properties
Globularity: 0.0589755	Sterimol/B1: 2.25191	Sterimol/B2: 2.28478	Sterimol/B3: 5.79592
Sterimol/B4: 8.29483	Sterimol/L: 18.5361

Surface and Volume Properties
Accessible surface: 629.031	Positive charged surface: 322.361	Negative charged surface: 306.67	Volume: 376.375
Hydrophobic surface: 466.341	Hydrophilic surface: 162.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.