MMsINC Database Search


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MMsINC code: MMs00912531

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)NCCC=2CCCCC=2)cc1

InChI:

InChI=1/C19H28N2O4S/c1-15(2)21-26(23,24)18-10-8-17(9-11-18)25-14-19(22)20-13-12-16-6-4-3-5-7-16/h6,8-11,15,21H,3-5,7,12-14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8469 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -4.06758	SlogP: 2.7588	Reactive groups: 0

Topological Properties
Globularity: 0.0303096	Sterimol/B1: 2.48996	Sterimol/B2: 3.61546	Sterimol/B3: 3.7656
Sterimol/B4: 6.54595	Sterimol/L: 21.7276

Surface and Volume Properties
Accessible surface: 679.185	Positive charged surface: 452.468	Negative charged surface: 226.716	Volume: 366.5
Hydrophobic surface: 489.622	Hydrophilic surface: 189.563

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.