MMsINC Database Search


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MMsINC code: MMs00963989

Type: Neutral
Formula: C₁₈H₁₄N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)Nc1cccnc1)cccc3C

InChI:

InChI=1/C18H14N2O2S/c1-11-4-2-6-14-16(11)17-12(10-22-14)8-15(23-17)18(21)20-13-5-3-7-19-9-13/h2-9H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.386 kcal/mol

Physical Properties
Molecular Weight: 322.388 g/mol	logS: -4.94528	SlogP: 4.52962	Reactive groups: 0

Topological Properties
Globularity: 0.0159051	Sterimol/B1: 2.18571	Sterimol/B2: 2.22222	Sterimol/B3: 3.31522
Sterimol/B4: 7.5449	Sterimol/L: 17.9149

Surface and Volume Properties
Accessible surface: 542.937	Positive charged surface: 335.622	Negative charged surface: 207.315	Volume: 293.5
Hydrophobic surface: 461.329	Hydrophilic surface: 81.608

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.