MMsINC Database Search


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MMsINC code: MMs01373378

Type: Neutral
Formula: C₂₁H₁₉N₅OS

SMILES:

S(CC(=O)NCc1ccc(cc1)C)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C21H19N5OS/c1-15-7-9-16(10-8-15)11-22-19(27)13-28-21-18-12-25-26(20(18)23-14-24-21)17-5-3-2-4-6-17/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)=89.5152 kcal/mol

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

Topological Properties
Globularity: 0.0193641	Sterimol/B1: 2.57694	Sterimol/B2: 3.44271	Sterimol/B3: 3.97182
Sterimol/B4: 6.41053	Sterimol/L: 23.1702

Surface and Volume Properties
Accessible surface: 689.897	Positive charged surface: 426.384	Negative charged surface: 258.5	Volume: 368.625
Hydrophobic surface: 544.352	Hydrophilic surface: 145.545

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.