MMsINC Database Search


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MMsINC code: MMs03174072

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCCC(=O)N1CCOCC1)c1ccc(cc1)C

InChI:

InChI=1/C15H22N2O4S/c1-13-4-6-14(7-5-13)22(19,20)16-8-2-3-15(18)17-9-11-21-12-10-17/h4-7,16H,2-3,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4628 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.13853	SlogP: 0.91232	Reactive groups: 0

Topological Properties
Globularity: 0.0582722	Sterimol/B1: 2.32359	Sterimol/B2: 2.97873	Sterimol/B3: 4.3237
Sterimol/B4: 7.96661	Sterimol/L: 17.1428

Surface and Volume Properties
Accessible surface: 587.105	Positive charged surface: 401.441	Negative charged surface: 185.664	Volume: 305.375
Hydrophobic surface: 460.624	Hydrophilic surface: 126.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.