MMsINC Database Search


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MMsINC code: MMs02811113

Type: Neutral
Formula: C₁₉H₁₄N₂OS₂

SMILES:

S1\C(=C\c2c3c(n(c2)Cc2ccccc2)cccc3)\C(=S)NC1=O

InChI:

InChI=1/C19H14N2OS2/c22-19-20-18(23)17(24-19)10-14-12-21(11-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-10,12H,11H2,(H,20,22,23)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.668 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -6.29575	SlogP: 5.0807	Reactive groups: 0

Topological Properties
Globularity: 0.109143	Sterimol/B1: 2.7965	Sterimol/B2: 3.26176	Sterimol/B3: 5.10388
Sterimol/B4: 8.38135	Sterimol/L: 15.7124

Surface and Volume Properties
Accessible surface: 566.051	Positive charged surface: 264.387	Negative charged surface: 298.211	Volume: 318.25
Hydrophobic surface: 375.328	Hydrophilic surface: 190.723

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

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Ions/Tautomers related molecules: no related molecules available.