MMsINC Database Search


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MMsINC code: MMs02798371

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(O)(CC1)c1cccnc1)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H20N2O5S/c21-18(14-2-1-7-19-13-14)5-8-20(9-6-18)26(22,23)15-3-4-16-17(12-15)25-11-10-24-16/h1-4,7,12-13,21H,5-6,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2723 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -2.40764	SlogP: 1.8366	Reactive groups: 0

Topological Properties
Globularity: 0.137961	Sterimol/B1: 3.54564	Sterimol/B2: 3.90911	Sterimol/B3: 4.39639
Sterimol/B4: 8.23049	Sterimol/L: 15.0702

Surface and Volume Properties
Accessible surface: 580.13	Positive charged surface: 396.881	Negative charged surface: 183.249	Volume: 331
Hydrophobic surface: 460.111	Hydrophilic surface: 120.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.