MMsINC Database Search


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MMsINC code: MMs02343283

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCCC(NC)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C13H20N2O4S/c1-10-5-7-11(8-6-10)20(18,19)15-9-3-4-12(14-2)13(16)17/h5-8,12,14-15H,3-4,9H2,1-2H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.57 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -1.8631	SlogP: 0.72612	Reactive groups: 0

Topological Properties
Globularity: 0.103483	Sterimol/B1: 2.49206	Sterimol/B2: 3.35521	Sterimol/B3: 5.41354
Sterimol/B4: 7.11544	Sterimol/L: 15.7967

Surface and Volume Properties
Accessible surface: 551.369	Positive charged surface: 346.644	Negative charged surface: 204.724	Volume: 276.75
Hydrophobic surface: 363.898	Hydrophilic surface: 187.471

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.