MMsINC Database Search


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MMsINC code: MMs01509542

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C19H18N2O4S/c20-14-15-4-8-17(9-5-15)25-19(22)16-6-10-18(11-7-16)26(23,24)21-12-2-1-3-13-21/h4-11H,1-3,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3403 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.51758	SlogP: 2.95208	Reactive groups: 0

Topological Properties
Globularity: 0.048214	Sterimol/B1: 3.72463	Sterimol/B2: 3.96809	Sterimol/B3: 4.03128
Sterimol/B4: 4.57527	Sterimol/L: 20.7393

Surface and Volume Properties
Accessible surface: 622.802	Positive charged surface: 353.096	Negative charged surface: 269.706	Volume: 335.875
Hydrophobic surface: 458.881	Hydrophilic surface: 163.921

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.