MMsINC Database Search


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MMsINC code: MMs00557111

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(C)c(NC(=O)C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0745 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.58298	SlogP: 2.43644	Reactive groups: 0

Topological Properties
Globularity: 0.0808805	Sterimol/B1: 2.5533	Sterimol/B2: 3.36346	Sterimol/B3: 5.13135
Sterimol/B4: 6.47198	Sterimol/L: 14.4532

Surface and Volume Properties
Accessible surface: 520.105	Positive charged surface: 326.792	Negative charged surface: 193.312	Volume: 290.75
Hydrophobic surface: 427.764	Hydrophilic surface: 92.341

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.