MMsINC Database Search


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MMsINC code: MMs01437249

Type: Neutral
Formula: C₁₈H₂₂N₂O₆S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C18H22N2O6S/c1-3-13(2)20-17(21)12-26-18(22)14-6-8-16(9-7-14)27(23,24)19-11-15-5-4-10-25-15/h4-10,13,19H,3,11-12H2,1-2H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4017 kcal/mol

Physical Properties
Molecular Weight: 394.448 g/mol	logS: -4.15282	SlogP: 2.096	Reactive groups: 0

Topological Properties
Globularity: 0.0396861	Sterimol/B1: 3.59534	Sterimol/B2: 4.45725	Sterimol/B3: 4.49986
Sterimol/B4: 5.38046	Sterimol/L: 21.0722

Surface and Volume Properties
Accessible surface: 684.014	Positive charged surface: 385.85	Negative charged surface: 298.165	Volume: 355.375
Hydrophobic surface: 464.817	Hydrophilic surface: 219.197

Pharmacophoric Properties
Hydrogen bond donors: 2	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.