MMsINC Database Search


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MMsINC code: MMs00983579

Type: Neutral
Formula: C₂₀H₁₉N₅S

SMILES:

S(C)c1ccc(cc1)CCNC1=Nn2c(nnc2-c2ccccc2)C=C1

InChI:

InChI=1/C20H19N5S/c1-26-17-9-7-15(8-10-17)13-14-21-18-11-12-19-22-23-20(25(19)24-18)16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0404 kcal/mol

Physical Properties
Molecular Weight: 361.473 g/mol	logS: -6.25312	SlogP: 3.68767	Reactive groups: 0

Topological Properties
Globularity: 0.0564983	Sterimol/B1: 2.33186	Sterimol/B2: 4.86133	Sterimol/B3: 5.13547
Sterimol/B4: 7.75559	Sterimol/L: 16.474

Surface and Volume Properties
Accessible surface: 638.62	Positive charged surface: 339.438	Negative charged surface: 299.182	Volume: 350.25
Hydrophobic surface: 519.484	Hydrophilic surface: 119.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.