MMsINC Database Search


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MMsINC code: MMs01581638

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(CC(=O)NNC(=O)C1CCCCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C17H22N2O4S/c20-16(18-19-17(21)12-4-2-1-3-5-12)11-24-13-6-7-14-15(10-13)23-9-8-22-14/h6-7,10,12H,1-5,8-9,11H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6853 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.96746	SlogP: 2.2776	Reactive groups: 0

Topological Properties
Globularity: 0.0145479	Sterimol/B1: 3.00182	Sterimol/B2: 3.04891	Sterimol/B3: 3.16965
Sterimol/B4: 4.65764	Sterimol/L: 21.3289

Surface and Volume Properties
Accessible surface: 606.719	Positive charged surface: 420.718	Negative charged surface: 186.001	Volume: 324.875
Hydrophobic surface: 459.368	Hydrophilic surface: 147.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.