MMsINC Database Search


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MMsINC code: MMs01819869

Type: Neutral
Formula: C₁₈H₁₄N₂O₂S₂

SMILES:

S1\C(=C\2/Sc3c(N/2C)cccc3)\C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C18H14N2O2S2/c1-19-13-9-5-6-10-14(13)23-17(19)15-16(21)20(18(22)24-15)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -5.40246	SlogP: 4.5596	Reactive groups: 0

Topological Properties
Globularity: 0.0688099	Sterimol/B1: 2.62079	Sterimol/B2: 3.17821	Sterimol/B3: 4.58094
Sterimol/B4: 6.81178	Sterimol/L: 16.2967

Surface and Volume Properties
Accessible surface: 553.159	Positive charged surface: 299.927	Negative charged surface: 253.232	Volume: 315.25
Hydrophobic surface: 416.37	Hydrophilic surface: 136.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.