MMsINC Database Search


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MMsINC code: MMs00241824

Type: Neutral
Formula: C₁₈H₁₉N₅OS

SMILES:

S(CC(=O)N1CCCC1)c1ncnc2n(ncc12)-c1ccccc1C

InChI:

InChI=1/C18H19N5OS/c1-13-6-2-3-7-15(13)23-17-14(10-21-23)18(20-12-19-17)25-11-16(24)22-8-4-5-9-22/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3116 kcal/mol

Physical Properties
Molecular Weight: 353.45 g/mol	logS: -5.16492	SlogP: 2.83842	Reactive groups: 0

Topological Properties
Globularity: 0.0236878	Sterimol/B1: 2.3489	Sterimol/B2: 2.45353	Sterimol/B3: 3.93664
Sterimol/B4: 6.29582	Sterimol/L: 19.713

Surface and Volume Properties
Accessible surface: 621.327	Positive charged surface: 424.599	Negative charged surface: 191.361	Volume: 334.125
Hydrophobic surface: 495.417	Hydrophilic surface: 125.91

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.