MMsINC Database Search


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MMsINC code: MMs01855407

Type: Neutral
Formula: C₂₁H₁₆N₄S

SMILES:

s1cccc1-c1nc2nc3c(nc2n1-c1cc(C)c(cc1)C)cccc3

InChI:

InChI=1/C21H16N4S/c1-13-9-10-15(12-14(13)2)25-20(18-8-5-11-26-18)24-19-21(25)23-17-7-4-3-6-16(17)22-19/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.167 kcal/mol

Physical Properties
Molecular Weight: 356.453 g/mol	logS: -8.55182	SlogP: 5.31404	Reactive groups: 0

Topological Properties
Globularity: 0.0692619	Sterimol/B1: 2.56227	Sterimol/B2: 3.11273	Sterimol/B3: 4.55879
Sterimol/B4: 10.0439	Sterimol/L: 15.3788

Surface and Volume Properties
Accessible surface: 593.534	Positive charged surface: 331.344	Negative charged surface: 262.189	Volume: 337.25
Hydrophobic surface: 531.168	Hydrophilic surface: 62.366

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.