MMsINC Database Search


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MMsINC code: MMs02653287

Type: Neutral
Formula: C₁₆H₂₁NO₃S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1)C(OCC(C)C)=O

InChI:

InChI=1/C16H21NO3S/c1-11(2)9-20-16(19)14-10-21-15(17(14)12(3)18)13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4796 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -3.59275	SlogP: 2.9438	Reactive groups: 0

Topological Properties
Globularity: 0.102216	Sterimol/B1: 2.7719	Sterimol/B2: 3.80597	Sterimol/B3: 4.94012
Sterimol/B4: 6.29516	Sterimol/L: 16.5793

Surface and Volume Properties
Accessible surface: 554.834	Positive charged surface: 347.927	Negative charged surface: 206.907	Volume: 299.625
Hydrophobic surface: 435.418	Hydrophilic surface: 119.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.