MMsINC Database Search


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MMsINC code: MMs00844380

Type: Neutral
Formula: C₁₆H₂₃NO₄S

SMILES:

S(=O)(=O)(CCC(=O)NC1CCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C16H23NO4S/c1-21-14-7-9-15(10-8-14)22(19,20)12-11-16(18)17-13-5-3-2-4-6-13/h7-10,13H,2-6,11-12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -3.10158	SlogP: 2.3079	Reactive groups: 0

Topological Properties
Globularity: 0.0423133	Sterimol/B1: 2.42563	Sterimol/B2: 3.45294	Sterimol/B3: 4.45294
Sterimol/B4: 6.7391	Sterimol/L: 18.9963

Surface and Volume Properties
Accessible surface: 593.612	Positive charged surface: 405.4	Negative charged surface: 188.211	Volume: 307
Hydrophobic surface: 486.752	Hydrophilic surface: 106.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.