MMsINC Database Search


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MMsINC code: MMs01421494

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S(C(C(=O)Nc1ccc(cc1)C(=O)C)C)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H19N3O2S/c1-11-4-9-16-17(10-11)22-19(21-16)25-13(3)18(24)20-15-7-5-14(6-8-15)12(2)23/h4-10,13H,1-3H3,(H,20,24)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9278 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -6.53755	SlogP: 4.19322	Reactive groups: 0

Topological Properties
Globularity: 0.0239853	Sterimol/B1: 2.47371	Sterimol/B2: 3.11158	Sterimol/B3: 3.49178
Sterimol/B4: 5.95882	Sterimol/L: 20.985

Surface and Volume Properties
Accessible surface: 634.641	Positive charged surface: 358.292	Negative charged surface: 276.35	Volume: 332.625
Hydrophobic surface: 458.654	Hydrophilic surface: 175.987

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.