MMsINC Database Search


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MMsINC code: MMs01669789

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC(CC)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C14H18N2O4S/c1-3-10(4-2)15-13(17)9-16-14(18)11-7-5-6-8-12(11)21(16,19)20/h5-8,10H,3-4,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0209 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -3.057	SlogP: 1.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0789482	Sterimol/B1: 2.46936	Sterimol/B2: 2.56023	Sterimol/B3: 5.20001
Sterimol/B4: 6.47149	Sterimol/L: 15.2029

Surface and Volume Properties
Accessible surface: 522.782	Positive charged surface: 308.155	Negative charged surface: 214.626	Volume: 276.75
Hydrophobic surface: 360.277	Hydrophilic surface: 162.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.