MMsINC Database Search


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MMsINC code: MMs02031275

Type: Neutral
Formula: C₂₃H₁₉N₅OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nnc(cc1)-c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C23H19N5OS/c29-23(28-13-11-18-3-1-2-4-21(18)28)15-30-22-10-9-20(25-26-22)17-5-7-19(8-6-17)27-14-12-24-16-27/h1-10,12,14,16H,11,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.152 kcal/mol

Physical Properties
Molecular Weight: 413.505 g/mol	logS: -6.2438	SlogP: 4.01067	Reactive groups: 0

Topological Properties
Globularity: 0.00313345	Sterimol/B1: 2.37991	Sterimol/B2: 2.38119	Sterimol/B3: 2.56305
Sterimol/B4: 9.12351	Sterimol/L: 21.5632

Surface and Volume Properties
Accessible surface: 688.611	Positive charged surface: 385.839	Negative charged surface: 297.236	Volume: 386.75
Hydrophobic surface: 545.687	Hydrophilic surface: 142.924

Pharmacophoric Properties
Hydrogen bond donors: 0	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.