MMsINC Database Search


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MMsINC code: MMs01516380

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C17H18N2O6S/c20-16(19-13-5-6-13)11-25-17(21)12-3-7-15(8-4-12)26(22,23)18-10-14-2-1-9-24-14/h1-4,7-9,13,18H,5-6,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4126 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -3.84901	SlogP: 1.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0443403	Sterimol/B1: 2.097	Sterimol/B2: 2.3444	Sterimol/B3: 5.59619
Sterimol/B4: 7.70189	Sterimol/L: 20.3762

Surface and Volume Properties
Accessible surface: 658.601	Positive charged surface: 354.829	Negative charged surface: 303.772	Volume: 330.625
Hydrophobic surface: 425.058	Hydrophilic surface: 233.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.