MMsINC Database Search


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MMsINC code: MMs01697266

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2c(NC(=O)C2=C(C)C)cc1

InChI:

InChI=1/C15H18N2O4S/c1-10(2)14-12-9-11(3-4-13(12)16-15(14)18)22(19,20)17-5-7-21-8-6-17/h3-4,9H,5-8H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2198 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.08103	SlogP: 1.453	Reactive groups: 0

Topological Properties
Globularity: 0.0679537	Sterimol/B1: 2.4506	Sterimol/B2: 3.34582	Sterimol/B3: 3.68215
Sterimol/B4: 7.61062	Sterimol/L: 14.3782

Surface and Volume Properties
Accessible surface: 520.243	Positive charged surface: 343.916	Negative charged surface: 176.328	Volume: 285.5
Hydrophobic surface: 377.756	Hydrophilic surface: 142.487

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.