MMsINC Database Search


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MMsINC code: MMs00569772

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S(CC(=O)NC(C(OC)=O)c1ccccc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O3S/c1-24-17(23)16(12-7-3-2-4-8-12)21-15(22)11-25-18-19-13-9-5-6-10-14(13)20-18/h2-10,16H,11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2127 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -5.77636	SlogP: 2.781	Reactive groups: 0

Topological Properties
Globularity: 0.0498222	Sterimol/B1: 2.333	Sterimol/B2: 2.48634	Sterimol/B3: 4.97094
Sterimol/B4: 8.32546	Sterimol/L: 18.3363

Surface and Volume Properties
Accessible surface: 633.017	Positive charged surface: 378.954	Negative charged surface: 254.064	Volume: 326.125
Hydrophobic surface: 482.988	Hydrophilic surface: 150.029

Pharmacophoric Properties
Hydrogen bond donors: 3	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.