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MMsINC code: MMs01013922

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)N1CC(CCC1)C(O)=O

InChI:

InChI=1/C14H20N2O4S/c1-2-16(13-8-4-3-5-9-13)21(19,20)15-10-6-7-12(11-15)14(17)18/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3498 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -1.70322	SlogP: 1.5543	Reactive groups: 0

Topological Properties
Globularity: 0.0916237	Sterimol/B1: 2.25966	Sterimol/B2: 2.56153	Sterimol/B3: 5.02242
Sterimol/B4: 7.33538	Sterimol/L: 14.8004

Surface and Volume Properties
Accessible surface: 506.67	Positive charged surface: 307.415	Negative charged surface: 199.255	Volume: 280.375
Hydrophobic surface: 345.232	Hydrophilic surface: 161.438

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

MMs01013923
CHEMDIV-ZINC06751055