MMsINC Database Search


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MMsINC code: MMs02045240

Type: Neutral
Formula: C₁₉H₂₁N₅OS

SMILES:

S(CC(=O)N1CCCC1)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C19H21N5OS/c1-13-5-6-16(14(2)9-13)24-18-15(10-22-24)19(21-12-20-18)26-11-17(25)23-7-3-4-8-23/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7707 kcal/mol

Physical Properties
Molecular Weight: 367.477 g/mol	logS: -5.63884	SlogP: 3.14684	Reactive groups: 0

Topological Properties
Globularity: 0.0183448	Sterimol/B1: 2.74266	Sterimol/B2: 3.03773	Sterimol/B3: 3.0993
Sterimol/B4: 5.86819	Sterimol/L: 20.9074

Surface and Volume Properties
Accessible surface: 641.719	Positive charged surface: 444.978	Negative charged surface: 192.388	Volume: 350
Hydrophobic surface: 518.676	Hydrophilic surface: 123.043

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.