MMsINC Database Search


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MMsINC code: MMs00559062

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

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

InChI:

InChI=1/C19H17N3O3S/c1-2-20-17(24)12-7-9-13(10-8-12)22-16(23)11-26-19(22)14-5-3-4-6-15(14)21-18(19)25/h3-10H,2,11H2,1H3,(H,20,24)(H,21,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.688 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -5.26983	SlogP: 2.6327	Reactive groups: 0

Topological Properties
Globularity: 0.156854	Sterimol/B1: 3.02627	Sterimol/B2: 4.96761	Sterimol/B3: 5.50469
Sterimol/B4: 5.78925	Sterimol/L: 15.6483

Surface and Volume Properties
Accessible surface: 584.634	Positive charged surface: 341.848	Negative charged surface: 242.786	Volume: 328.875
Hydrophobic surface: 387.997	Hydrophilic surface: 196.637

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.