MMsINC Database Search


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MMsINC code: MMs01693851

Type: Tautomer
Formula: C₂₁H₁₄N₄S

SMILES:

s1c2ncnc(-n3cc(nc3)-c3ccccc3)c2cc1-c1ccccc1

InChI:

InChI=1/C21H14N4S/c1-3-7-15(8-4-1)18-12-25(14-24-18)20-17-11-19(16-9-5-2-6-10-16)26-21(17)23-13-22-20/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6342 kcal/mol

Physical Properties
Molecular Weight: 354.437 g/mol	logS: -7.97638	SlogP: 5.211	Reactive groups: 0

Topological Properties
Globularity: 0.0183108	Sterimol/B1: 2.67567	Sterimol/B2: 2.72387	Sterimol/B3: 3.54344
Sterimol/B4: 9.44901	Sterimol/L: 18.25

Surface and Volume Properties
Accessible surface: 605.599	Positive charged surface: 313.999	Negative charged surface: 286.272	Volume: 333.875
Hydrophobic surface: 502.132	Hydrophilic surface: 103.467

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

search links for this molecule:

Parent related molecule:

MMs01693850
ENAMINE-ZINC06653696