MMsINC Database Search


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MMsINC code: MMs03590464

Type: Neutral
Formula: C₁₇H₁₂N₂OS₂

SMILES:

S1\C(=C/C=C\c2ccccc2)\C(=O)N(c2cccnc2)C1=S

InChI:

InChI=1/C17H12N2OS2/c20-16-15(10-4-8-13-6-2-1-3-7-13)22-17(21)19(16)14-9-5-11-18-12-14/h1-12H/b8-4-,15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.087 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -5.62294	SlogP: 4.0436	Reactive groups: 0

Topological Properties
Globularity: 0.0511133	Sterimol/B1: 2.50688	Sterimol/B2: 3.56974	Sterimol/B3: 3.65476
Sterimol/B4: 7.51976	Sterimol/L: 16.0494

Surface and Volume Properties
Accessible surface: 548.873	Positive charged surface: 270.607	Negative charged surface: 278.266	Volume: 296.75
Hydrophobic surface: 399.707	Hydrophilic surface: 149.166

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.