MMsINC Database Search


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MMsINC code: MMs01757727

Type: Neutral
Formula: C₂₂H₁₉N₅OS

SMILES:

S(CC(=O)N\N=C\c1ncccc1)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H19N5OS/c28-21(26-24-14-18-10-6-7-13-23-18)16-29-22-25-19-11-4-5-12-20(19)27(22)15-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,26,28)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.175 kcal/mol

Physical Properties
Molecular Weight: 401.494 g/mol	logS: -6.16412	SlogP: 3.9884	Reactive groups: 0

Topological Properties
Globularity: 0.0270675	Sterimol/B1: 2.22717	Sterimol/B2: 2.24157	Sterimol/B3: 5.06773
Sterimol/B4: 9.9796	Sterimol/L: 20.2518

Surface and Volume Properties
Accessible surface: 704.362	Positive charged surface: 420.063	Negative charged surface: 284.298	Volume: 382.375
Hydrophobic surface: 548.928	Hydrophilic surface: 155.434

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.