MMsINC Database Search


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MMsINC code: MMs03392670

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S=C1NC(=O)C(\C=N\CCc2c3c([nH]c2)cccc3)=C(O)N1CC=C

InChI:

InChI=1/C18H18N4O2S/c1-2-9-22-17(24)14(16(23)21-18(22)25)11-19-8-7-12-10-20-15-6-4-3-5-13(12)15/h2-6,10-11,20,24H,1,7-9H2,(H,21,23,25)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7337 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.49466	SlogP: 2.45347	Reactive groups: 0

Topological Properties
Globularity: 0.0261076	Sterimol/B1: 2.45034	Sterimol/B2: 3.66487	Sterimol/B3: 4.34863
Sterimol/B4: 5.98954	Sterimol/L: 18.6523

Surface and Volume Properties
Accessible surface: 611.527	Positive charged surface: 367.064	Negative charged surface: 240.166	Volume: 330.5
Hydrophobic surface: 339.853	Hydrophilic surface: 271.674

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.