MMsINC Database Search


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MMsINC code: MMs02823556

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(CNC(Oc1cc(ccc1)C(C)C)=O)CNC(OCCC)=O

InChI:

InChI=1/C16H24N2O4S/c1-4-8-21-15(19)17-10-23-11-18-16(20)22-14-7-5-6-13(9-14)12(2)3/h5-7,9,12H,4,8,10-11H2,1-3H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.67668 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -4.25787	SlogP: 3.6828	Reactive groups: 0

Topological Properties
Globularity: 0.0241865	Sterimol/B1: 2.76	Sterimol/B2: 3.80355	Sterimol/B3: 4.02579
Sterimol/B4: 5.29424	Sterimol/L: 21.7667

Surface and Volume Properties
Accessible surface: 663.428	Positive charged surface: 447.065	Negative charged surface: 216.363	Volume: 331.625
Hydrophobic surface: 423.564	Hydrophilic surface: 239.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.