MMsINC Database Search


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MMsINC code: MMs03281700

Type: Neutral
Formula: C₁₈H₂₀N₂O₆S

SMILES:

S(=O)(=O)(NC(Cc1ccc(O)cc1)C(OC)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N2O6S/c1-12(21)19-14-5-9-16(10-6-14)27(24,25)20-17(18(23)26-2)11-13-3-7-15(22)8-4-13/h3-10,17,20,22H,11H2,1-2H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4027 kcal/mol

Physical Properties
Molecular Weight: 392.432 g/mol	logS: -3.3079	SlogP: 1.41317	Reactive groups: 0

Topological Properties
Globularity: 0.152821	Sterimol/B1: 3.09453	Sterimol/B2: 3.27321	Sterimol/B3: 5.95482
Sterimol/B4: 6.78762	Sterimol/L: 16.777

Surface and Volume Properties
Accessible surface: 597.682	Positive charged surface: 377.952	Negative charged surface: 219.73	Volume: 347.25
Hydrophobic surface: 405.144	Hydrophilic surface: 192.538

Pharmacophoric Properties
Hydrogen bond donors: 3	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.