MMsINC Database Search


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MMsINC code: MMs01749489

Type: Neutral
Formula: C₁₆H₁₂N₄OS₂

SMILES:

s1cc(nc1NC(=S)NC(=O)c1cccnc1)-c1ccccc1

InChI:

InChI=1/C16H12N4OS2/c21-14(12-7-4-8-17-9-12)19-15(22)20-16-18-13(10-23-16)11-5-2-1-3-6-11/h1-10H,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.771 kcal/mol

Physical Properties
Molecular Weight: 340.431 g/mol	logS: -5.42677	SlogP: 3.3319	Reactive groups: 0

Topological Properties
Globularity: 0.000340401	Sterimol/B1: 2.21908	Sterimol/B2: 2.45762	Sterimol/B3: 2.77116
Sterimol/B4: 7.69104	Sterimol/L: 18.6875

Surface and Volume Properties
Accessible surface: 549.047	Positive charged surface: 293.887	Negative charged surface: 255.16	Volume: 299.75
Hydrophobic surface: 421.232	Hydrophilic surface: 127.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.