MMsINC Database Search


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MMsINC code: MMs01151318

Type: Neutral
Formula: C₁₆H₂₅NO₄S

SMILES:

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

InChI:

InChI=1/C16H25NO4S/c1-6-13(4)17(16(18)12(2)3)11-14-7-9-15(10-8-14)21-22(5,19)20/h7-10,12-13H,6,11H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4564 kcal/mol

Physical Properties
Molecular Weight: 327.445 g/mol	logS: -2.96558	SlogP: 3.0745	Reactive groups: 0

Topological Properties
Globularity: 0.140349	Sterimol/B1: 2.53881	Sterimol/B2: 3.12705	Sterimol/B3: 5.4011
Sterimol/B4: 6.90251	Sterimol/L: 13.9163

Surface and Volume Properties
Accessible surface: 543.961	Positive charged surface: 328.948	Negative charged surface: 215.013	Volume: 314
Hydrophobic surface: 374.255	Hydrophilic surface: 169.706

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.