MMsINC Database Search


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MMsINC code: MMs01364949

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NCC(OC)=O

InChI:

InChI=1/C16H22N2O5S/c1-23-15(19)12-17-16(20)13-6-8-14(9-7-13)24(21,22)18-10-4-2-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0267 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.80866	SlogP: 1.1541	Reactive groups: 1

Topological Properties
Globularity: 0.0344114	Sterimol/B1: 2.98408	Sterimol/B2: 3.02856	Sterimol/B3: 4.43333
Sterimol/B4: 6.35084	Sterimol/L: 19.6402

Surface and Volume Properties
Accessible surface: 595.114	Positive charged surface: 398.305	Negative charged surface: 196.809	Volume: 319.5
Hydrophobic surface: 451.909	Hydrophilic surface: 143.205

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.