MMsINC Database Search


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MMsINC code: MMs01493917

Type: Neutral
Formula: C₁₄H₁₇NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2ccc(cc2O)C)CC1

InChI:

InChI=1/C14H17NO6S/c1-9-2-3-11(12(16)6-9)14(18)21-7-13(17)15-10-4-5-22(19,20)8-10/h2-3,6,10,16H,4-5,7-8H2,1H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.742 kcal/mol

Physical Properties
Molecular Weight: 327.357 g/mol	logS: -2.51293	SlogP: 0.16072	Reactive groups: 0

Topological Properties
Globularity: 0.0287352	Sterimol/B1: 2.79174	Sterimol/B2: 3.34607	Sterimol/B3: 3.84062
Sterimol/B4: 5.85273	Sterimol/L: 18.089

Surface and Volume Properties
Accessible surface: 562.166	Positive charged surface: 334.05	Negative charged surface: 228.115	Volume: 281.125
Hydrophobic surface: 367.178	Hydrophilic surface: 194.988

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.