MMsINC Database Search


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MMsINC code: MMs00876525

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)NC(CC)C)C)c1ccccc1)C

InChI:

InChI=1/C14H22N2O3S/c1-5-11(2)15-14(17)12(3)16(20(4,18)19)13-9-7-6-8-10-13/h6-12H,5H2,1-4H3,(H,15,17)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7343 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.65441	SlogP: 1.7558	Reactive groups: 0

Topological Properties
Globularity: 0.256325	Sterimol/B1: 2.95952	Sterimol/B2: 4.26255	Sterimol/B3: 4.92107
Sterimol/B4: 7.44724	Sterimol/L: 12.603

Surface and Volume Properties
Accessible surface: 517.309	Positive charged surface: 304.727	Negative charged surface: 212.582	Volume: 287.125
Hydrophobic surface: 381.569	Hydrophilic surface: 135.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.