MMsINC Database Search


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MMsINC code: MMs02868378

Type: Neutral
Formula: C₁₃H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCC(=O)NCCCOC)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1845 kcal/mol

Physical Properties
Molecular Weight: 316.378 g/mol	logS: -1.79022	SlogP: 0.1262	Reactive groups: 0

Topological Properties
Globularity: 0.0381609	Sterimol/B1: 3.55077	Sterimol/B2: 3.82978	Sterimol/B3: 4.1022
Sterimol/B4: 7.01355	Sterimol/L: 18.0928

Surface and Volume Properties
Accessible surface: 582.35	Positive charged surface: 421.717	Negative charged surface: 160.632	Volume: 288.75
Hydrophobic surface: 427.592	Hydrophilic surface: 154.758

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

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Ions/Tautomers related molecules: no related molecules available.