MMsINC Database Search


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MMsINC code: MMs02254105

Type: Neutral
Formula: C₁₉H₁₂N₂OS₂

SMILES:

S1\C(=C\c2c3c(ncc2)cccc3)\C(=O)N(c2ccccc2)C1=S

InChI:

InChI=1/C19H12N2OS2/c22-18-17(24-19(23)21(18)14-6-2-1-3-7-14)12-13-10-11-20-16-9-5-4-8-15(13)16/h1-12H/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.316 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -6.65035	SlogP: 4.6406	Reactive groups: 0

Topological Properties
Globularity: 0.0440102	Sterimol/B1: 3.58498	Sterimol/B2: 3.93574	Sterimol/B3: 3.99092
Sterimol/B4: 5.84445	Sterimol/L: 17.4192

Surface and Volume Properties
Accessible surface: 568.164	Positive charged surface: 272.778	Negative charged surface: 290.529	Volume: 315.125
Hydrophobic surface: 418.693	Hydrophilic surface: 149.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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.