MMsINC Database Search


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MMsINC code: MMs01479722

Type: Neutral
Formula: C₁₈H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C18H25N3O5S/c1-2-26-18(23)20-13-11-19(12-14-20)17(22)15-5-7-16(8-6-15)27(24,25)21-9-3-4-10-21/h5-8H,2-4,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4987 kcal/mol

Physical Properties
Molecular Weight: 395.48 g/mol	logS: -2.51041	SlogP: 1.3854	Reactive groups: 0

Topological Properties
Globularity: 0.0487056	Sterimol/B1: 2.00668	Sterimol/B2: 4.10065	Sterimol/B3: 4.34942
Sterimol/B4: 8.04483	Sterimol/L: 19.0251

Surface and Volume Properties
Accessible surface: 664.915	Positive charged surface: 470.504	Negative charged surface: 194.412	Volume: 358.375
Hydrophobic surface: 514.475	Hydrophilic surface: 150.44

Pharmacophoric Properties
Hydrogen bond donors: 0	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.