MMsINC Database Search


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MMsINC code: MMs01503921

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.853 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.62797	SlogP: 1.8553	Reactive groups: 0

Topological Properties
Globularity: 0.0619017	Sterimol/B1: 2.72087	Sterimol/B2: 3.50237	Sterimol/B3: 4.05474
Sterimol/B4: 5.28767	Sterimol/L: 15.9669

Surface and Volume Properties
Accessible surface: 532.62	Positive charged surface: 352.118	Negative charged surface: 180.501	Volume: 288.125
Hydrophobic surface: 400.561	Hydrophilic surface: 132.059

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.