MMsINC Database Search


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MMsINC code: MMs00241859

Type: Neutral
Formula: C₂₁H₁₉N₅OS

SMILES:

S(CC(=O)Nc1ccccc1C)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C21H19N5OS/c1-14-7-9-16(10-8-14)26-20-17(11-24-26)21(23-13-22-20)28-12-19(27)25-18-6-4-3-5-15(18)2/h3-11,13H,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.93 kcal/mol

Physical Properties
Molecular Weight: 389.483 g/mol	logS: -7.01631	SlogP: 4.16314	Reactive groups: 0

Topological Properties
Globularity: 0.0126402	Sterimol/B1: 2.84107	Sterimol/B2: 3.05557	Sterimol/B3: 3.81564
Sterimol/B4: 5.08593	Sterimol/L: 22.4333

Surface and Volume Properties
Accessible surface: 679.272	Positive charged surface: 417.578	Negative charged surface: 255.724	Volume: 366.375
Hydrophobic surface: 552.309	Hydrophilic surface: 126.963

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.