MMsINC Database Search


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MMsINC code: MMs02524686

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCCOCC)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H22N2O4S/c1-2-24-14-6-13-19-25(22,23)17-11-9-16(10-12-17)20-18(21)15-7-4-3-5-8-15/h3-5,7-12,19H,2,6,13-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6532 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.86447	SlogP: 2.6438	Reactive groups: 0

Topological Properties
Globularity: 0.0336684	Sterimol/B1: 2.54551	Sterimol/B2: 2.66178	Sterimol/B3: 4.52435
Sterimol/B4: 8.62918	Sterimol/L: 20.7056

Surface and Volume Properties
Accessible surface: 656.488	Positive charged surface: 400.118	Negative charged surface: 256.37	Volume: 340.375
Hydrophobic surface: 504.226	Hydrophilic surface: 152.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.