MMsINC Database Search


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MMsINC code: MMs02261866

Type: Neutral
Formula: C₁₁H₁₆N₂O₅S

SMILES:

S(O)(=O)(=O)CCNC(=O)C(N)Cc1ccc(O)cc1

InChI:

InChI=1/C11H16N2O5S/c12-10(7-8-1-3-9(14)4-2-8)11(15)13-5-6-19(16,17)18/h1-4,10,14H,5-7,12H2,(H,13,15)(H,16,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2274 kcal/mol

Physical Properties
Molecular Weight: 288.324 g/mol	logS: -0.94244	SlogP: -1.29973	Reactive groups: 0

Topological Properties
Globularity: 0.0313137	Sterimol/B1: 2.8935	Sterimol/B2: 2.9588	Sterimol/B3: 3.36976
Sterimol/B4: 5.52996	Sterimol/L: 17.0158

Surface and Volume Properties
Accessible surface: 510.535	Positive charged surface: 289.945	Negative charged surface: 220.59	Volume: 244.625
Hydrophobic surface: 249.362	Hydrophilic surface: 261.173

Pharmacophoric Properties
Hydrogen bond donors: 6	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.