MMsINC Database Search


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MMsINC code: MMs01947235

Type: Neutral
Formula: C₁₆H₁₇NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COc2cc3OC(=O)C=C(c3cc2)C)CC1

InChI:

InChI=1/C16H17NO6S/c1-10-6-16(19)23-14-7-12(2-3-13(10)14)22-8-15(18)17-11-4-5-24(20,21)9-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.195 kcal/mol

Physical Properties
Molecular Weight: 351.379 g/mol	logS: -3.78613	SlogP: 0.691	Reactive groups: 0

Topological Properties
Globularity: 0.0232386	Sterimol/B1: 2.08749	Sterimol/B2: 3.49369	Sterimol/B3: 3.62373
Sterimol/B4: 6.4007	Sterimol/L: 18.411

Surface and Volume Properties
Accessible surface: 584.345	Positive charged surface: 321.612	Negative charged surface: 262.733	Volume: 299
Hydrophobic surface: 387.17	Hydrophilic surface: 197.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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.