MMsINC Database Search


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MMsINC code: MMs00836403

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

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

InChI:

InChI=1/C14H20N2O4S/c1-4-5-10(2)14(18)15-12-6-8-13(9-7-12)21(19,20)16-11(3)17/h6-10H,4-5H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6841 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -3.46085	SlogP: 1.8861	Reactive groups: 0

Topological Properties
Globularity: 0.0494377	Sterimol/B1: 3.08783	Sterimol/B2: 3.838	Sterimol/B3: 3.97875
Sterimol/B4: 4.97917	Sterimol/L: 18.297

Surface and Volume Properties
Accessible surface: 560.896	Positive charged surface: 335.592	Negative charged surface: 225.305	Volume: 287.375
Hydrophobic surface: 375.57	Hydrophilic surface: 185.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.