MMsINC Database Search


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MMsINC code: MMs00123768

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2788 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.97903	SlogP: 2.5998	Reactive groups: 0

Topological Properties
Globularity: 0.0406866	Sterimol/B1: 3.22622	Sterimol/B2: 3.53809	Sterimol/B3: 4.48413
Sterimol/B4: 4.77176	Sterimol/L: 18.3982

Surface and Volume Properties
Accessible surface: 558.764	Positive charged surface: 382.272	Negative charged surface: 176.492	Volume: 292.875
Hydrophobic surface: 438.017	Hydrophilic surface: 120.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.