MMsINC Database Search


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MMsINC code: MMs02161285

Type: Neutral
Formula: C₁₄H₂₁N₃O₅S

SMILES:

S(=O)(=O)(NCCNC(=O)N1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C14H21N3O5S/c1-21-12-2-4-13(5-3-12)23(19,20)16-7-6-15-14(18)17-8-10-22-11-9-17/h2-5,16H,6-11H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7277 kcal/mol

Physical Properties
Molecular Weight: 343.404 g/mol	logS: -1.47252	SlogP: 0.0153	Reactive groups: 0

Topological Properties
Globularity: 0.0566429	Sterimol/B1: 2.30998	Sterimol/B2: 3.61369	Sterimol/B3: 4.01244
Sterimol/B4: 8.91806	Sterimol/L: 16.042

Surface and Volume Properties
Accessible surface: 597.725	Positive charged surface: 432.622	Negative charged surface: 165.104	Volume: 305.875
Hydrophobic surface: 448.993	Hydrophilic surface: 148.732

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.