MMsINC Database Search


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MMsINC code: MMs01998326

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S

SMILES:

S1C(C)C(=O)N(CC(=O)NCc2occc2)C(=O)C1C

InChI:

InChI=1/C13H16N2O4S/c1-8-12(17)15(13(18)9(2)20-8)7-11(16)14-6-10-4-3-5-19-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,16)/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1068 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -3.53161	SlogP: 1.0412	Reactive groups: 0

Topological Properties
Globularity: 0.057895	Sterimol/B1: 2.31023	Sterimol/B2: 2.48685	Sterimol/B3: 3.90834
Sterimol/B4: 7.7458	Sterimol/L: 15.0126

Surface and Volume Properties
Accessible surface: 520.817	Positive charged surface: 307.643	Negative charged surface: 213.174	Volume: 264.75
Hydrophobic surface: 340.525	Hydrophilic surface: 180.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.