MMsINC Database Search


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MMsINC code: MMs03170023

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC)c1ccc(OCC)cc1

InChI:

InChI=1/C15H22N2O4S/c1-3-21-13-6-8-14(9-7-13)22(19,20)17-10-4-5-12(11-17)15(18)16-2/h6-9,12H,3-5,10-11H2,1-2H3,(H,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9989 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.15746	SlogP: 1.232	Reactive groups: 0

Topological Properties
Globularity: 0.0612396	Sterimol/B1: 2.25406	Sterimol/B2: 3.37918	Sterimol/B3: 5.60213
Sterimol/B4: 5.65301	Sterimol/L: 18.4154

Surface and Volume Properties
Accessible surface: 571.036	Positive charged surface: 396.917	Negative charged surface: 174.119	Volume: 302.875
Hydrophobic surface: 442.382	Hydrophilic surface: 128.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.