MMsINC Database Search


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MMsINC code: MMs01553015

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OC(C(=O)N)C)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H20N2O6S/c1-3-25-13-8-10-14(11-9-13)27(23,24)20-16-7-5-4-6-15(16)18(22)26-12(2)17(19)21/h4-12,20H,3H2,1-2H3,(H2,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6436 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -4.41181	SlogP: 1.9167	Reactive groups: 0

Topological Properties
Globularity: 0.184005	Sterimol/B1: 2.31979	Sterimol/B2: 3.85636	Sterimol/B3: 6.80869
Sterimol/B4: 8.28949	Sterimol/L: 16.7266

Surface and Volume Properties
Accessible surface: 637.08	Positive charged surface: 374.735	Negative charged surface: 262.346	Volume: 345.625
Hydrophobic surface: 392.271	Hydrophilic surface: 244.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.