MMsINC Database Search


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MMsINC code: MMs01756337

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S1CC(=O)N(C12c1c(NC2=O)cccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H15N3O3S/c1-11(22)19-12-6-8-13(9-7-12)21-16(23)10-25-18(21)14-4-2-3-5-15(14)20-17(18)24/h2-9H,10H2,1H3,(H,19,22)(H,20,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.628 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -5.00594	SlogP: 2.8414	Reactive groups: 0

Topological Properties
Globularity: 0.19782	Sterimol/B1: 4.1884	Sterimol/B2: 4.34557	Sterimol/B3: 5.45564
Sterimol/B4: 5.87395	Sterimol/L: 14.4794

Surface and Volume Properties
Accessible surface: 557.435	Positive charged surface: 314.623	Negative charged surface: 242.812	Volume: 312.375
Hydrophobic surface: 374.524	Hydrophilic surface: 182.911

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.