MMsINC Database Search


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MMsINC code: MMs03722402

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(CC(=O)NCc1occc1)C=1NC(=O)C(Cc2ccccc2)=C(N=1)C

InChI:

InChI=1/C19H19N3O3S/c1-13-16(10-14-6-3-2-4-7-14)18(24)22-19(21-13)26-12-17(23)20-11-15-8-5-9-25-15/h2-9H,10-12H2,1H3,(H,20,23)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6697 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -5.5516	SlogP: 2.89787	Reactive groups: 0

Topological Properties
Globularity: 0.0575832	Sterimol/B1: 2.28825	Sterimol/B2: 3.75675	Sterimol/B3: 5.77402
Sterimol/B4: 6.02643	Sterimol/L: 18.7244

Surface and Volume Properties
Accessible surface: 640.777	Positive charged surface: 359.503	Negative charged surface: 281.273	Volume: 343.125
Hydrophobic surface: 465.689	Hydrophilic surface: 175.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.