MMsINC Database Search


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MMsINC code: MMs01211740

Type: Neutral
Formula: C₁₉H₂₆N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCCOC)c1nc(cc(n1)N(C)C)CC

InChI:

InChI=1/C19H26N4O2S/c1-5-16-12-17(23(2)3)22-19(21-16)26-13-14-6-8-15(9-7-14)18(24)20-10-11-25-4/h6-9,12H,5,10-11,13H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7957 kcal/mol

Physical Properties
Molecular Weight: 374.509 g/mol	logS: -4.72138	SlogP: 3.03987	Reactive groups: 0

Topological Properties
Globularity: 0.0597449	Sterimol/B1: 2.31858	Sterimol/B2: 4.02026	Sterimol/B3: 5.29144
Sterimol/B4: 8.86692	Sterimol/L: 19.6468

Surface and Volume Properties
Accessible surface: 704.483	Positive charged surface: 528.796	Negative charged surface: 175.688	Volume: 373.25
Hydrophobic surface: 571.077	Hydrophilic surface: 133.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.