MMsINC Database Search


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MMsINC code: MMs00226878

Type: Neutral
Formula: C₁₄H₁₂N₂OS₂

SMILES:

S1\C(=C\2/N(c3c(C=C/2)cccc3)C)\C(=O)N(C)C1=S

InChI:

InChI=1/C14H12N2OS2/c1-15-10-6-4-3-5-9(10)7-8-11(15)12-13(17)16(2)14(18)19-12/h3-8H,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.831 kcal/mol

Physical Properties
Molecular Weight: 288.395 g/mol	logS: -4.88557	SlogP: 2.8513	Reactive groups: 0

Topological Properties
Globularity: 0.0245901	Sterimol/B1: 2.35837	Sterimol/B2: 2.89593	Sterimol/B3: 3.36337
Sterimol/B4: 6.13545	Sterimol/L: 15.2862

Surface and Volume Properties
Accessible surface: 474.245	Positive charged surface: 256.907	Negative charged surface: 217.338	Volume: 255
Hydrophobic surface: 341.789	Hydrophilic surface: 132.456

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.