MMsINC Database Search


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MMsINC code: MMs01342196

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C18H20N2O6S/c21-17(19-12-15-4-3-11-25-15)13-26-18(22)14-5-7-16(8-6-14)27(23,24)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7272 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -3.92459	SlogP: 1.8037	Reactive groups: 0

Topological Properties
Globularity: 0.039836	Sterimol/B1: 3.65446	Sterimol/B2: 4.45607	Sterimol/B3: 4.59183
Sterimol/B4: 4.69421	Sterimol/L: 21.137

Surface and Volume Properties
Accessible surface: 662.652	Positive charged surface: 390.859	Negative charged surface: 271.793	Volume: 347.375
Hydrophobic surface: 494.881	Hydrophilic surface: 167.771

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.