MMsINC Database Search


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MMsINC code: MMs01493653

Type: Neutral
Formula: C₁₄H₁₇NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2cc(OC)ccc2)CC1

InChI:

InChI=1/C14H17NO6S/c1-20-12-4-2-3-10(7-12)14(17)21-8-13(16)15-11-5-6-22(18,19)9-11/h2-4,7,11H,5-6,8-9H2,1H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2628 kcal/mol

Physical Properties
Molecular Weight: 327.357 g/mol	logS: -2.45134	SlogP: 0.1553	Reactive groups: 0

Topological Properties
Globularity: 0.0244105	Sterimol/B1: 3.47668	Sterimol/B2: 3.60508	Sterimol/B3: 3.80483
Sterimol/B4: 4.45025	Sterimol/L: 19.2305

Surface and Volume Properties
Accessible surface: 572.703	Positive charged surface: 354.601	Negative charged surface: 218.102	Volume: 283.75
Hydrophobic surface: 401.791	Hydrophilic surface: 170.912

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.