MMsINC Database Search


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MMsINC code: MMs02700683

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)CC)c1ccc(cc1)-c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5635 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -5.80049	SlogP: 3.53192	Reactive groups: 0

Topological Properties
Globularity: 0.148461	Sterimol/B1: 1.97412	Sterimol/B2: 5.31657	Sterimol/B3: 6.49406
Sterimol/B4: 6.69195	Sterimol/L: 13.8149

Surface and Volume Properties
Accessible surface: 602.158	Positive charged surface: 316.862	Negative charged surface: 285.297	Volume: 335
Hydrophobic surface: 453.19	Hydrophilic surface: 148.968

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.