MMsINC Database Search


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MMsINC code: MMs01345623

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C15H22N2O3S/c1-15(2,3)11-6-8-12(9-7-11)21(19,20)17-10-4-5-13(17)14(16)18/h6-9,13H,4-5,10H2,1-3H3,(H2,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8936 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -4.14896	SlogP: 1.6225	Reactive groups: 0

Topological Properties
Globularity: 0.111103	Sterimol/B1: 3.58234	Sterimol/B2: 3.95344	Sterimol/B3: 4.54146
Sterimol/B4: 4.99093	Sterimol/L: 14.3347

Surface and Volume Properties
Accessible surface: 530.453	Positive charged surface: 342.004	Negative charged surface: 188.449	Volume: 294.875
Hydrophobic surface: 348.712	Hydrophilic surface: 181.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.