MMsINC Database Search


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MMsINC code: MMs01876425

Type: Neutral
Formula: C₁₉H₁₉N₅OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1nnc(n1CC)-c1ccccc1OC

InChI:

InChI=1/C19H19N5OS/c1-3-24-18(13-8-4-7-11-16(13)25-2)22-23-19(24)26-12-17-20-14-9-5-6-10-15(14)21-17/h4-11H,3,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9897 kcal/mol

Physical Properties
Molecular Weight: 365.461 g/mol	logS: -6.5832	SlogP: 4.675	Reactive groups: 0

Topological Properties
Globularity: 0.0501447	Sterimol/B1: 2.10858	Sterimol/B2: 2.8399	Sterimol/B3: 5.75023
Sterimol/B4: 6.93432	Sterimol/L: 19.7318

Surface and Volume Properties
Accessible surface: 645.277	Positive charged surface: 401.326	Negative charged surface: 243.951	Volume: 345.75
Hydrophobic surface: 501.403	Hydrophilic surface: 143.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.