MMsINC Database Search


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MMsINC code: MMs00289358

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2c(cccc2C)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18N2O4S/c1-3-13-8-6-7-12(2)17(13)19-16(21)11-20-18(22)14-9-4-5-10-15(14)25(20,23)24/h4-10H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0122 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.65906	SlogP: 2.34059	Reactive groups: 0

Topological Properties
Globularity: 0.101487	Sterimol/B1: 2.44965	Sterimol/B2: 3.62488	Sterimol/B3: 4.12616
Sterimol/B4: 7.96732	Sterimol/L: 15.7764

Surface and Volume Properties
Accessible surface: 569.421	Positive charged surface: 308.979	Negative charged surface: 260.442	Volume: 321.25
Hydrophobic surface: 431.707	Hydrophilic surface: 137.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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.