MMsINC Database Search


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MMsINC code: MMs00900661

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCO)c1ccc(cc1)C

InChI:

InChI=1/C15H22N2O4S/c1-12-2-4-14(5-3-12)22(20,21)17-9-6-13(7-10-17)15(19)16-8-11-18/h2-5,13,18H,6-11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8017 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.05125	SlogP: 0.50422	Reactive groups: 0

Topological Properties
Globularity: 0.144669	Sterimol/B1: 2.22116	Sterimol/B2: 3.5489	Sterimol/B3: 4.38119
Sterimol/B4: 8.23569	Sterimol/L: 14.9354

Surface and Volume Properties
Accessible surface: 563.485	Positive charged surface: 381.608	Negative charged surface: 181.877	Volume: 302.875
Hydrophobic surface: 418.97	Hydrophilic surface: 144.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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.