MMsINC Database Search


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MMsINC code: MMs01538113

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C14H20N2O4S/c1-11-7-9-16(10-8-11)21(18,19)13-5-3-12(4-6-13)15-14(17)20-2/h3-6,11H,7-10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0831 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.84672	SlogP: 2.2855	Reactive groups: 0

Topological Properties
Globularity: 0.0483645	Sterimol/B1: 2.51095	Sterimol/B2: 3.35477	Sterimol/B3: 4.83307
Sterimol/B4: 5.07492	Sterimol/L: 18.0468

Surface and Volume Properties
Accessible surface: 542.146	Positive charged surface: 376.593	Negative charged surface: 165.553	Volume: 285.25
Hydrophobic surface: 404.419	Hydrophilic surface: 137.727

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.