MMsINC Database Search


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MMsINC code: MMs02199601

Type: Neutral
Formula: C₂₀H₁₄N₂O₂S

SMILES:

s1c2c(nc1-c1cc(\N=C\c3ccc(O)cc3)ccc1O)cccc2

InChI:

InChI=1/C20H14N2O2S/c23-15-8-5-13(6-9-15)12-21-14-7-10-18(24)16(11-14)20-22-17-3-1-2-4-19(17)25-20/h1-12,23-24H/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2935 kcal/mol

Physical Properties
Molecular Weight: 346.41 g/mol	logS: -5.95649	SlogP: 5.1251	Reactive groups: 0

Topological Properties
Globularity: 0.0155719	Sterimol/B1: 2.85992	Sterimol/B2: 3.0872	Sterimol/B3: 4.22469
Sterimol/B4: 6.34802	Sterimol/L: 19.7518

Surface and Volume Properties
Accessible surface: 610.149	Positive charged surface: 339.751	Negative charged surface: 270.398	Volume: 322.125
Hydrophobic surface: 482.183	Hydrophilic surface: 127.966

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.