MMsINC Database Search


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MMsINC code: MMs00946197

Type: Neutral
Formula: C₁₈H₁₄N₄O₂S

SMILES:

s1cc(cc1)-c1nc2n(C=CC=N2)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C18H14N4O2S/c1-5-19-18-21-16(12-4-9-25-11-12)17(22(18)6-1)20-13-2-3-14-15(10-13)24-8-7-23-14/h1-6,9-11,20H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.115 kcal/mol

Physical Properties
Molecular Weight: 350.402 g/mol	logS: -5.29321	SlogP: 4.313	Reactive groups: 0

Topological Properties
Globularity: 0.0694017	Sterimol/B1: 2.49716	Sterimol/B2: 3.09411	Sterimol/B3: 4.27325
Sterimol/B4: 10.4995	Sterimol/L: 14.3955

Surface and Volume Properties
Accessible surface: 567.336	Positive charged surface: 333.378	Negative charged surface: 229.699	Volume: 311.375
Hydrophobic surface: 455.185	Hydrophilic surface: 112.151

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.