MMsINC Database Search


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MMsINC code: MMs01059300

Type: Neutral
Formula: C₁₈H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(=O)NCCOC)cc1

InChI:

InChI=1/C18H25N3O4S/c1-25-12-8-19-18(22)14-20-11-7-15-13-16(5-6-17(15)20)26(23,24)21-9-3-2-4-10-21/h5-7,11,13H,2-4,8-10,12,14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4803 kcal/mol

Physical Properties
Molecular Weight: 379.481 g/mol	logS: -2.55171	SlogP: 1.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0379261	Sterimol/B1: 2.47017	Sterimol/B2: 2.93032	Sterimol/B3: 4.62154
Sterimol/B4: 8.34402	Sterimol/L: 19.6688

Surface and Volume Properties
Accessible surface: 656.816	Positive charged surface: 470.978	Negative charged surface: 180.6	Volume: 355.875
Hydrophobic surface: 539.883	Hydrophilic surface: 116.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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.