MMsINC Database Search


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MMsINC code: MMs02005910

Type: Neutral
Formula: C₁₄H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N(CC(O)=O)C

InChI:

InChI=1/C14H18N2O5S/c1-15(10-13(17)18)14(19)11-4-6-12(7-5-11)22(20,21)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9582 kcal/mol

Physical Properties
Molecular Weight: 326.373 g/mol	logS: -1.8868	SlogP: 0.6277	Reactive groups: 0

Topological Properties
Globularity: 0.0785964	Sterimol/B1: 2.33624	Sterimol/B2: 3.9516	Sterimol/B3: 4.23666
Sterimol/B4: 5.44224	Sterimol/L: 16.958

Surface and Volume Properties
Accessible surface: 538.797	Positive charged surface: 347.809	Negative charged surface: 190.988	Volume: 285.25
Hydrophobic surface: 349.767	Hydrophilic surface: 189.03

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02005911
IFLAB-ZINC03866352