MMsINC Database Search


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MMsINC code: MMs00241857

Type: Neutral
Formula: C₂₁H₁₉N₅OS

SMILES:

S(CC(=O)NCc1ccccc1)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C21H19N5OS/c1-15-7-9-17(10-8-15)26-20-18(12-25-26)21(24-14-23-20)28-13-19(27)22-11-16-5-3-2-4-6-16/h2-10,12,14H,11,13H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5639 kcal/mol

Physical Properties
Molecular Weight: 389.483 g/mol	logS: -6.79988	SlogP: 3.79882	Reactive groups: 0

Topological Properties
Globularity: 0.0188217	Sterimol/B1: 2.87598	Sterimol/B2: 3.67865	Sterimol/B3: 3.78058
Sterimol/B4: 5.93056	Sterimol/L: 22.8261

Surface and Volume Properties
Accessible surface: 694.383	Positive charged surface: 429.356	Negative charged surface: 258.776	Volume: 368.375
Hydrophobic surface: 549.284	Hydrophilic surface: 145.099

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.