MMsINC Database Search


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MMsINC code: MMs01228280

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCC(OC)=O

InChI:

InChI=1/C14H20N2O5S/c1-4-16(5-2)22(19,20)12-8-6-11(7-9-12)14(18)15-10-13(17)21-3/h6-9H,4-5,10H2,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9505 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -2.50716	SlogP: 0.6199	Reactive groups: 1

Topological Properties
Globularity: 0.0437047	Sterimol/B1: 2.46474	Sterimol/B2: 2.56933	Sterimol/B3: 5.17828
Sterimol/B4: 6.89144	Sterimol/L: 18.4775

Surface and Volume Properties
Accessible surface: 565.284	Positive charged surface: 364.991	Negative charged surface: 200.293	Volume: 297.5
Hydrophobic surface: 377.821	Hydrophilic surface: 187.463

Pharmacophoric Properties
Hydrogen bond donors: 1	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.