MMsINC Database Search


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MMsINC code: MMs01584575

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

s1cccc1C(NC(=O)COC(=O)c1ccccc1OC)C

InChI:

InChI=1/C16H17NO4S/c1-11(14-8-5-9-22-14)17-15(18)10-21-16(19)12-6-3-4-7-13(12)20-2/h3-9,11H,10H2,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2571 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.89134	SlogP: 2.8864	Reactive groups: 0

Topological Properties
Globularity: 0.0328804	Sterimol/B1: 2.22391	Sterimol/B2: 3.57883	Sterimol/B3: 4.98722
Sterimol/B4: 6.2301	Sterimol/L: 17.5757

Surface and Volume Properties
Accessible surface: 584.16	Positive charged surface: 356.319	Negative charged surface: 227.841	Volume: 297
Hydrophobic surface: 484.359	Hydrophilic surface: 99.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.