MMsINC Database Search


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MMsINC code: MMs03659816

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(CCC)C

InChI:

InChI=1/C14H22N2O3S/c1-5-6-11(2)15-14(17)12-7-9-13(10-8-12)20(18,19)16(3)4/h7-11H,5-6H2,1-4H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9424 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.81598	SlogP: 1.8553	Reactive groups: 0

Topological Properties
Globularity: 0.0776779	Sterimol/B1: 2.1527	Sterimol/B2: 3.52546	Sterimol/B3: 4.30951
Sterimol/B4: 6.51656	Sterimol/L: 16.1651

Surface and Volume Properties
Accessible surface: 551.357	Positive charged surface: 374.571	Negative charged surface: 176.786	Volume: 289.125
Hydrophobic surface: 419.545	Hydrophilic surface: 131.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.