MMsINC Database Search


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MMsINC code: MMs01493691

Type: Neutral
Formula: C₁₅H₁₉NO₇S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2ccc(OC)cc2OC)CC1

InChI:

InChI=1/C15H19NO7S/c1-21-11-3-4-12(13(7-11)22-2)15(18)23-8-14(17)16-10-5-6-24(19,20)9-10/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8005 kcal/mol

Physical Properties
Molecular Weight: 357.383 g/mol	logS: -2.50172	SlogP: 0.1639	Reactive groups: 0

Topological Properties
Globularity: 0.0258577	Sterimol/B1: 1.969	Sterimol/B2: 3.35329	Sterimol/B3: 3.85743
Sterimol/B4: 8.72635	Sterimol/L: 18.1569

Surface and Volume Properties
Accessible surface: 610.145	Positive charged surface: 416.028	Negative charged surface: 194.117	Volume: 306
Hydrophobic surface: 440.143	Hydrophilic surface: 170.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.