MMsINC Database Search


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MMsINC code: MMs00225880

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3953 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -5.442	SlogP: 3.3342	Reactive groups: 0

Topological Properties
Globularity: 0.0116393	Sterimol/B1: 2.61407	Sterimol/B2: 3.2049	Sterimol/B3: 4.82937
Sterimol/B4: 5.81995	Sterimol/L: 20.3819

Surface and Volume Properties
Accessible surface: 630.121	Positive charged surface: 377.004	Negative charged surface: 253.117	Volume: 336
Hydrophobic surface: 469.595	Hydrophilic surface: 160.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.