MMsINC Database Search


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MMsINC code: MMs01206501

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)-c1ccc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C19H18N2O4S/c1-2-26(23,24)15-9-10-17-16(11-15)21-19(25-17)13-5-7-14(8-6-13)20-18(22)12-3-4-12/h5-12H,2-4H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9983 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -5.6794	SlogP: 3.6369	Reactive groups: 0

Topological Properties
Globularity: 0.0193305	Sterimol/B1: 2.44185	Sterimol/B2: 2.48841	Sterimol/B3: 4.07312
Sterimol/B4: 6.37088	Sterimol/L: 21.2114

Surface and Volume Properties
Accessible surface: 629.526	Positive charged surface: 360.9	Negative charged surface: 268.626	Volume: 335.5
Hydrophobic surface: 428.7	Hydrophilic surface: 200.826

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.