MMsINC Database Search


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MMsINC code: MMs01421499

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6319 kcal/mol

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

Topological Properties
Globularity: 0.0175633	Sterimol/B1: 2.55812	Sterimol/B2: 2.77334	Sterimol/B3: 4.65412
Sterimol/B4: 5.95096	Sterimol/L: 20.9355

Surface and Volume Properties
Accessible surface: 630.338	Positive charged surface: 357.945	Negative charged surface: 272.393	Volume: 333.75
Hydrophobic surface: 454.413	Hydrophilic surface: 175.925

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.