MMsINC Database Search


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MMsINC code: MMs01011328

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC)c1ccc(OC)cc1)c1cc2C=CC(=O)Nc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5545 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.3302	SlogP: 2.8757	Reactive groups: 0

Topological Properties
Globularity: 0.0871032	Sterimol/B1: 2.14111	Sterimol/B2: 2.73158	Sterimol/B3: 6.06918
Sterimol/B4: 6.86889	Sterimol/L: 15.8328

Surface and Volume Properties
Accessible surface: 571.684	Positive charged surface: 335.059	Negative charged surface: 236.625	Volume: 323.25
Hydrophobic surface: 409.332	Hydrophilic surface: 162.352

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.