MMsINC Database Search


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MMsINC code: MMs01309926

Type: Neutral
Formula: C₂₁H₁₆N₄S

SMILES:

s1c2ncnc(-n3c4cc(C)c(cc4nc3)C)c2cc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.178 kcal/mol

Physical Properties
Molecular Weight: 356.453 g/mol	logS: -8.34452	SlogP: 5.31404	Reactive groups: 0

Topological Properties
Globularity: 0.0529439	Sterimol/B1: 2.97049	Sterimol/B2: 3.6489	Sterimol/B3: 4.34621
Sterimol/B4: 8.28796	Sterimol/L: 17.2134

Surface and Volume Properties
Accessible surface: 597.501	Positive charged surface: 324.193	Negative charged surface: 268.295	Volume: 337
Hydrophobic surface: 502.594	Hydrophilic surface: 94.907

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.