MMsINC Database Search


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MMsINC code: MMs00343228

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCO)c1ccc(cc1)C

InChI:

InChI=1/C15H22N2O4S/c1-12-4-6-14(7-5-12)22(20,21)17-9-2-3-13(11-17)15(19)16-8-10-18/h4-7,13,18H,2-3,8-11H2,1H3,(H,16,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5037 kcal/mol

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

Topological Properties
Globularity: 0.144937	Sterimol/B1: 2.31772	Sterimol/B2: 3.57143	Sterimol/B3: 5.0282
Sterimol/B4: 8.33531	Sterimol/L: 14.7807

Surface and Volume Properties
Accessible surface: 563.431	Positive charged surface: 376.912	Negative charged surface: 186.519	Volume: 302.5
Hydrophobic surface: 417.713	Hydrophilic surface: 145.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.