MMsINC Database Search


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MMsINC code: MMs02815869

Type: Neutral
Formula: C₁₆H₁₂N₂OS₂

SMILES:

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

InChI:

InChI=1/C16H12N2OS2/c1-2-9-18-15(19)14(21-16(18)20)10-11-7-8-17-13-6-4-3-5-12(11)13/h2-8,10H,1,9H2/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.716 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -5.32272	SlogP: 3.622	Reactive groups: 0

Topological Properties
Globularity: 0.027021	Sterimol/B1: 2.33664	Sterimol/B2: 3.91128	Sterimol/B3: 4.06689
Sterimol/B4: 5.82409	Sterimol/L: 16.2198

Surface and Volume Properties
Accessible surface: 520.574	Positive charged surface: 257.293	Negative charged surface: 257.867	Volume: 285
Hydrophobic surface: 318.772	Hydrophilic surface: 201.802

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.