MMsINC Database Search


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MMsINC code: MMs01677369

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(C)c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H18N2O3S/c1-24(22,23)15-9-7-14(8-10-15)20-18(21)11-6-13-12-19-17-5-3-2-4-16(13)17/h2-5,7-10,12,19H,6,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1348 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.72885	SlogP: 3.14267	Reactive groups: 0

Topological Properties
Globularity: 0.0369389	Sterimol/B1: 3.16349	Sterimol/B2: 3.52344	Sterimol/B3: 4.17626
Sterimol/B4: 5.91385	Sterimol/L: 19.1053

Surface and Volume Properties
Accessible surface: 600.221	Positive charged surface: 329.384	Negative charged surface: 265.738	Volume: 315.25
Hydrophobic surface: 444.519	Hydrophilic surface: 155.702

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.