MMsINC Database Search


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MMsINC code: MMs02056231

Type: Neutral
Formula: C₁₃H₁₇NO₅S

SMILES:

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

InChI:

InChI=1/C13H17NO5S/c1-18-10-3-4-11(12(7-10)19-2)13(15)14-9-5-6-20(16,17)8-9/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5311 kcal/mol

Physical Properties
Molecular Weight: 299.347 g/mol	logS: -2.09355	SlogP: 0.6207	Reactive groups: 0

Topological Properties
Globularity: 0.0498787	Sterimol/B1: 1.97038	Sterimol/B2: 3.51304	Sterimol/B3: 3.70113
Sterimol/B4: 8.28009	Sterimol/L: 15.4857

Surface and Volume Properties
Accessible surface: 519.515	Positive charged surface: 353.496	Negative charged surface: 166.019	Volume: 260.875
Hydrophobic surface: 398.134	Hydrophilic surface: 121.381

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.