MMsINC Database Search


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MMsINC code: MMs00853381

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

s1c-2c(cc1C(=O)NCC1OCCC1)C(=O)Nc1c-2cccc1

InChI:

InChI=1/C17H16N2O3S/c20-16-12-8-14(17(21)18-9-10-4-3-7-22-10)23-15(12)11-5-1-2-6-13(11)19-16/h1-2,5-6,8,10H,3-4,7,9H2,(H,18,21)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9178 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.75237	SlogP: 2.8896	Reactive groups: 0

Topological Properties
Globularity: 0.0149881	Sterimol/B1: 2.55929	Sterimol/B2: 2.83341	Sterimol/B3: 3.43484
Sterimol/B4: 7.82717	Sterimol/L: 17.3515

Surface and Volume Properties
Accessible surface: 560.271	Positive charged surface: 333.951	Negative charged surface: 226.32	Volume: 295.125
Hydrophobic surface: 438.261	Hydrophilic surface: 122.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.