MMsINC Database Search


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MMsINC code: MMs02976612

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(OC)=O)C)c1ccccc1)C

InChI:

InChI=1/C18H20N2O5S/c1-13(20(26(3,23)24)14-9-5-4-6-10-14)17(21)19-16-12-8-7-11-15(16)18(22)25-2/h4-13H,1-3H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.74 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.00381	SlogP: 2.2664	Reactive groups: 0

Topological Properties
Globularity: 0.233232	Sterimol/B1: 3.01864	Sterimol/B2: 4.95297	Sterimol/B3: 5.50434
Sterimol/B4: 7.42577	Sterimol/L: 13.8778

Surface and Volume Properties
Accessible surface: 602.098	Positive charged surface: 366.845	Negative charged surface: 235.253	Volume: 338.375
Hydrophobic surface: 489.502	Hydrophilic surface: 112.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.