MMsINC Database Search


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MMsINC code: MMs02183814

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1NC(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C15H22N2O3S/c1-11-7-9-13(10-8-11)21(19,20)17-15-6-4-3-5-14(15)16-12(2)18/h7-10,14-15,17H,3-6H2,1-2H3,(H,16,18)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8042 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.83263	SlogP: 1.72062	Reactive groups: 0

Topological Properties
Globularity: 0.139389	Sterimol/B1: 2.5722	Sterimol/B2: 4.35587	Sterimol/B3: 5.55045
Sterimol/B4: 5.95294	Sterimol/L: 15.1817

Surface and Volume Properties
Accessible surface: 533.856	Positive charged surface: 319.866	Negative charged surface: 213.99	Volume: 290.75
Hydrophobic surface: 423.096	Hydrophilic surface: 110.76

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.