MMsINC Database Search


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MMsINC code: MMs01144209

Type: Neutral
Formula: C₁₆H₂₃NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)C1CC1)C(CC)C)(=O)(=O)C

InChI:

InChI=1/C16H23NO4S/c1-4-12(2)17(16(18)14-7-8-14)11-13-5-9-15(10-6-13)21-22(3,19)20/h5-6,9-10,12,14H,4,7-8,11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2925 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -2.86354	SlogP: 2.8285	Reactive groups: 0

Topological Properties
Globularity: 0.117117	Sterimol/B1: 2.18126	Sterimol/B2: 4.16422	Sterimol/B3: 5.53361
Sterimol/B4: 5.97384	Sterimol/L: 15.4463

Surface and Volume Properties
Accessible surface: 543.917	Positive charged surface: 319.414	Negative charged surface: 224.503	Volume: 309.5
Hydrophobic surface: 365.149	Hydrophilic surface: 178.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.