MMsINC Database Search


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MMsINC code: MMs01066374

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccc(OC)cc1)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C18H18N2O4S/c1-13-11-18(24-20-13)15-5-9-17(10-6-15)25(21,22)19-12-14-3-7-16(23-2)8-4-14/h3-11,19H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7433 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.39606	SlogP: 3.40352	Reactive groups: 0

Topological Properties
Globularity: 0.0509164	Sterimol/B1: 2.536	Sterimol/B2: 3.08314	Sterimol/B3: 4.19799
Sterimol/B4: 7.69218	Sterimol/L: 20.5209

Surface and Volume Properties
Accessible surface: 621.781	Positive charged surface: 351.108	Negative charged surface: 270.674	Volume: 323.125
Hydrophobic surface: 501.186	Hydrophilic surface: 120.595

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.