MMsINC Database Search


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MMsINC code: MMs01482204

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCc1ccccc1)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C19H18N4O3S/c1-23-17(25)14-9-5-6-10-15(14)21-19(23)27-12-16(24)22-18(26)20-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,20,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4558 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -5.3023	SlogP: 2.7853	Reactive groups: 0

Topological Properties
Globularity: 0.0212459	Sterimol/B1: 1.969	Sterimol/B2: 3.61699	Sterimol/B3: 3.61914
Sterimol/B4: 8.96896	Sterimol/L: 19.9538

Surface and Volume Properties
Accessible surface: 657.692	Positive charged surface: 404.361	Negative charged surface: 253.331	Volume: 348.625
Hydrophobic surface: 480.048	Hydrophilic surface: 177.644

Pharmacophoric Properties
Hydrogen bond donors: 2	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.