MMsINC Database Search


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MMsINC code: MMs01260940

Type: Neutral
Formula: C₁₈H₁₈N₂O₇S

SMILES:

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

InChI:

InChI=1/C18H18N2O7S/c21-16-4-1-9-20(16)17(22)12-27-18(23)13-5-7-15(8-6-13)28(24,25)19-11-14-3-2-10-26-14/h2-3,5-8,10,19H,1,4,9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1407 kcal/mol

Physical Properties
Molecular Weight: 406.415 g/mol	logS: -3.81048	SlogP: 1.3303	Reactive groups: 0

Topological Properties
Globularity: 0.0453422	Sterimol/B1: 2.097	Sterimol/B2: 2.35	Sterimol/B3: 5.63561
Sterimol/B4: 7.63962	Sterimol/L: 20.5382

Surface and Volume Properties
Accessible surface: 664.569	Positive charged surface: 362.62	Negative charged surface: 301.949	Volume: 345.5
Hydrophobic surface: 456.294	Hydrophilic surface: 208.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.