MMsINC Database Search


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MMsINC code: MMs00214756

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

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

InChI:

InChI=1/C19H18N4O3S/c1-12(24)20-13-7-9-14(10-8-13)21-17(25)11-27-19-22-16-6-4-3-5-15(16)18(26)23(19)2/h3-10H,11H2,1-2H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8418 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -5.33918	SlogP: 3.09	Reactive groups: 0

Topological Properties
Globularity: 0.0141755	Sterimol/B1: 2.53998	Sterimol/B2: 3.78594	Sterimol/B3: 5.28226
Sterimol/B4: 5.34119	Sterimol/L: 21.0943

Surface and Volume Properties
Accessible surface: 645.057	Positive charged surface: 401.462	Negative charged surface: 243.595	Volume: 346.375
Hydrophobic surface: 479.074	Hydrophilic surface: 165.983

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.