MMsINC Database Search


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MMsINC code: MMs03644653

Type: Neutral
Formula: C₁₃H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCCOC)C)c1ccc(OC)cc1

InChI:

InChI=1/C13H20N2O5S/c1-10(13(16)14-8-9-19-2)15-21(17,18)12-6-4-11(20-3)5-7-12/h4-7,10,15H,8-9H2,1-3H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4446 kcal/mol

Physical Properties
Molecular Weight: 316.378 g/mol	logS: -1.91566	SlogP: 0.1246	Reactive groups: 0

Topological Properties
Globularity: 0.113436	Sterimol/B1: 2.24949	Sterimol/B2: 3.16086	Sterimol/B3: 5.06943
Sterimol/B4: 8.05418	Sterimol/L: 14.8086

Surface and Volume Properties
Accessible surface: 569.88	Positive charged surface: 402.525	Negative charged surface: 167.355	Volume: 288.375
Hydrophobic surface: 423.328	Hydrophilic surface: 146.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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.