MMsINC Database Search


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MMsINC code: MMs02766309

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccc(OC)cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C19H19N5O2S/c1-26-15-8-6-14(7-9-15)22-18(25)13-4-2-12(3-5-13)11-27-19-23-16(20)10-17(21)24-19/h2-10H,11H2,1H3,(H,22,25)(H4,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3678 kcal/mol

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -5.76343	SlogP: 3.4606	Reactive groups: 0

Topological Properties
Globularity: 0.0249342	Sterimol/B1: 3.13751	Sterimol/B2: 3.15015	Sterimol/B3: 3.76449
Sterimol/B4: 4.77166	Sterimol/L: 23.0698

Surface and Volume Properties
Accessible surface: 670.844	Positive charged surface: 433.861	Negative charged surface: 236.983	Volume: 353.875
Hydrophobic surface: 404.212	Hydrophilic surface: 266.632

Pharmacophoric Properties
Hydrogen bond donors: 3	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.