MMsINC Database Search


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MMsINC code: MMs02875952

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)CCC(=O)NCCOC

InChI:

InChI=1/C19H24N2O4S/c1-15-3-8-17(9-4-15)21-26(23,24)18-10-5-16(6-11-18)7-12-19(22)20-13-14-25-2/h3-6,8-11,21H,7,12-14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9766 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -3.7528	SlogP: 2.49099	Reactive groups: 0

Topological Properties
Globularity: 0.0447537	Sterimol/B1: 2.066	Sterimol/B2: 3.61099	Sterimol/B3: 3.95124
Sterimol/B4: 8.957	Sterimol/L: 20.3733

Surface and Volume Properties
Accessible surface: 676.503	Positive charged surface: 456.25	Negative charged surface: 220.254	Volume: 355.5
Hydrophobic surface: 541.272	Hydrophilic surface: 135.231

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.