MMsINC Database Search


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MMsINC code: MMs01652442

Type: Neutral
Formula: C₁₆H₁₉NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)\C=C\c2ccc(OC)cc2)CC1

InChI:

InChI=1/C16H19NO6S/c1-22-14-5-2-12(3-6-14)4-7-16(19)23-10-15(18)17-13-8-9-24(20,21)11-13/h2-7,13H,8-11H2,1H3,(H,17,18)/b7-4+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5909 kcal/mol

Physical Properties
Molecular Weight: 353.395 g/mol	logS: -2.95716	SlogP: 0.5549	Reactive groups: 0

Topological Properties
Globularity: 0.0169124	Sterimol/B1: 2.58836	Sterimol/B2: 3.19104	Sterimol/B3: 3.86458
Sterimol/B4: 6.53334	Sterimol/L: 20.7443

Surface and Volume Properties
Accessible surface: 630.189	Positive charged surface: 373.604	Negative charged surface: 256.585	Volume: 311.75
Hydrophobic surface: 450.893	Hydrophilic surface: 179.296

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.