MMsINC Database Search


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MMsINC code: MMs00688527

Type: Neutral
Formula: C₁₈H₁₂N₂O₂S₂

SMILES:

S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N(c2cc(O)ccc2)C1=S

InChI:

InChI=1/C18H12N2O2S2/c21-13-5-3-4-12(9-13)20-17(22)16(24-18(20)23)8-11-10-19-15-7-2-1-6-14(11)15/h1-10,19,21H/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6867 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -5.98976	SlogP: 4.2793	Reactive groups: 0

Topological Properties
Globularity: 0.0898603	Sterimol/B1: 3.41236	Sterimol/B2: 4.44855	Sterimol/B3: 4.54489
Sterimol/B4: 5.43538	Sterimol/L: 15.6222

Surface and Volume Properties
Accessible surface: 575.483	Positive charged surface: 265.293	Negative charged surface: 303.67	Volume: 310.125
Hydrophobic surface: 358.139	Hydrophilic surface: 217.344

Pharmacophoric Properties
Hydrogen bond donors: 2	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.