MMsINC Database Search


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MMsINC code: MMs00289110

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S

SMILES:

S(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C19H19N5O2S/c20-16-10-17(21)24-19(23-16)27-12-18(25)22-14-6-8-15(9-7-14)26-11-13-4-2-1-3-5-13/h1-10H,11-12H2,(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)=53.9076 kcal/mol

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -5.78987	SlogP: 3.2172	Reactive groups: 0

Topological Properties
Globularity: 0.0156247	Sterimol/B1: 3.23138	Sterimol/B2: 3.59934	Sterimol/B3: 3.70179
Sterimol/B4: 5.00364	Sterimol/L: 23.3277

Surface and Volume Properties
Accessible surface: 688.063	Positive charged surface: 421.827	Negative charged surface: 266.236	Volume: 351
Hydrophobic surface: 417.7	Hydrophilic surface: 270.363

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.