MMsINC Database Search


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MMsINC code: MMs00406203

Type: Neutral
Formula: C₁₅H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCN1CCOCC1)c1ccccc1)C

InChI:

InChI=1/C15H23N3O4S/c1-23(20,21)18(14-5-3-2-4-6-14)13-15(19)16-7-8-17-9-11-22-12-10-17/h2-6H,7-13H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9931 kcal/mol

Physical Properties
Molecular Weight: 341.432 g/mol	logS: -1.66038	SlogP: -0.099	Reactive groups: 0

Topological Properties
Globularity: 0.041144	Sterimol/B1: 2.33967	Sterimol/B2: 3.24153	Sterimol/B3: 3.82577
Sterimol/B4: 8.25804	Sterimol/L: 17.0973

Surface and Volume Properties
Accessible surface: 584.392	Positive charged surface: 406.557	Negative charged surface: 177.835	Volume: 316
Hydrophobic surface: 474.334	Hydrophilic surface: 110.058

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

MMs00406204
ASINEX-ZINC04938193