MMsINC Database Search


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MMsINC code: MMs03476779

Type: Neutral
Formula: C₁₅H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCCN(C)C

InChI:

InChI=1/C15H23N3O4S/c1-17(2)8-7-16-15(19)13-3-5-14(6-4-13)23(20,21)18-9-11-22-12-10-18/h3-6H,7-12H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9425 kcal/mol

Physical Properties
Molecular Weight: 341.432 g/mol	logS: -1.63394	SlogP: -0.0011	Reactive groups: 0

Topological Properties
Globularity: 0.0341989	Sterimol/B1: 3.56905	Sterimol/B2: 3.98774	Sterimol/B3: 4.0324
Sterimol/B4: 5.11817	Sterimol/L: 18.449

Surface and Volume Properties
Accessible surface: 595.263	Positive charged surface: 444.789	Negative charged surface: 150.474	Volume: 314.875
Hydrophobic surface: 480.929	Hydrophilic surface: 114.334

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03476780
PUBCHEM-ZINC05983517