MMsINC Database Search


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MMsINC code: MMs01522391

Type: Neutral
Formula: C₁₇H₁₉N₅O₂S

SMILES:

S(CC(=O)c1cc(n(Cc2occc2)c1C)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C17H19N5O2S/c1-10-6-13(11(2)22(10)8-12-4-3-5-24-12)14(23)9-25-17-20-15(18)7-16(19)21-17/h3-7H,8-9H2,1-2H3,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9293 kcal/mol

Physical Properties
Molecular Weight: 357.438 g/mol	logS: -4.55789	SlogP: 2.94204	Reactive groups: 0

Topological Properties
Globularity: 0.0529223	Sterimol/B1: 2.16147	Sterimol/B2: 2.63816	Sterimol/B3: 5.15764
Sterimol/B4: 7.17608	Sterimol/L: 18.1814

Surface and Volume Properties
Accessible surface: 617.572	Positive charged surface: 368.545	Negative charged surface: 249.027	Volume: 329.25
Hydrophobic surface: 353.661	Hydrophilic surface: 263.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.