MMsINC Database Search


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MMsINC code: MMs00892703

Type: Neutral
Formula: C₁₈H₁₄N₄O₂S

SMILES:

s1c2N=CN(CC(=O)Nc3cc4c(nc3)cccc4)C(=O)c2cc1C

InChI:

InChI=1/C18H14N4O2S/c1-11-6-14-17(25-11)20-10-22(18(14)24)9-16(23)21-13-7-12-4-2-3-5-15(12)19-8-13/h2-8,10H,9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5471 kcal/mol

Physical Properties
Molecular Weight: 350.402 g/mol	logS: -4.84511	SlogP: 3.35902	Reactive groups: 0

Topological Properties
Globularity: 0.039578	Sterimol/B1: 3.15057	Sterimol/B2: 3.33504	Sterimol/B3: 4.17175
Sterimol/B4: 7.04691	Sterimol/L: 17.8717

Surface and Volume Properties
Accessible surface: 588.573	Positive charged surface: 337.323	Negative charged surface: 246.405	Volume: 312.5
Hydrophobic surface: 452.701	Hydrophilic surface: 135.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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.