MMsINC Database Search


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MMsINC code: MMs00059909

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H22N2O3S/c1-12(18)16-13-8-10-15(11-9-13)21(19,20)17-14-6-4-2-3-5-7-14/h8-11,14,17H,2-7H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1876 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -3.41867	SlogP: 2.6461	Reactive groups: 0

Topological Properties
Globularity: 0.073145	Sterimol/B1: 2.86432	Sterimol/B2: 3.3198	Sterimol/B3: 3.90442
Sterimol/B4: 7.06249	Sterimol/L: 15.7095

Surface and Volume Properties
Accessible surface: 522.74	Positive charged surface: 330.477	Negative charged surface: 192.263	Volume: 288.5
Hydrophobic surface: 388.843	Hydrophilic surface: 133.897

Pharmacophoric Properties
Hydrogen bond donors: 2	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.