MMsINC Database Search


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MMsINC code: MMs01629992

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCCC(C)C

InChI:

InChI=1/C14H22N2O3S/c1-11(2)8-9-15-14(17)12-6-5-7-13(10-12)20(18,19)16(3)4/h5-7,10-11H,8-9H2,1-4H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.546 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -3.00399	SlogP: 1.7128	Reactive groups: 0

Topological Properties
Globularity: 0.044518	Sterimol/B1: 2.47896	Sterimol/B2: 4.66381	Sterimol/B3: 4.66846
Sterimol/B4: 4.67063	Sterimol/L: 17.354

Surface and Volume Properties
Accessible surface: 553.776	Positive charged surface: 376.943	Negative charged surface: 176.833	Volume: 288.125
Hydrophobic surface: 411.654	Hydrophilic surface: 142.122

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