MMsINC Database Search


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MMsINC code: MMs03117607

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S1CCN(C(=O)c2ccc(OC)cc2OC)C1c1occc1

InChI:

InChI=1/C16H17NO4S/c1-19-11-5-6-12(14(10-11)20-2)15(18)17-7-9-22-16(17)13-4-3-8-21-13/h3-6,8,10,16H,7,9H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.963 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -4.0667	SlogP: 3.2801	Reactive groups: 0

Topological Properties
Globularity: 0.0632534	Sterimol/B1: 2.95937	Sterimol/B2: 3.85595	Sterimol/B3: 5.19179
Sterimol/B4: 6.23349	Sterimol/L: 15.5279

Surface and Volume Properties
Accessible surface: 542.329	Positive charged surface: 371.773	Negative charged surface: 170.555	Volume: 292.5
Hydrophobic surface: 461.805	Hydrophilic surface: 80.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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.