MMsINC Database Search


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MMsINC code: MMs02756224

Type: Neutral
Formula: C₁₄H₁₄N₄OS₂

SMILES:

s1ccnc1NC(=O)CSc1nc(ccc1C#N)CCC

InChI:

InChI=1/C14H14N4OS2/c1-2-3-11-5-4-10(8-15)13(17-11)21-9-12(19)18-14-16-6-7-20-14/h4-7H,2-3,9H2,1H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6713 kcal/mol

Physical Properties
Molecular Weight: 318.425 g/mol	logS: -4.30851	SlogP: 3.09305	Reactive groups: 0

Topological Properties
Globularity: 0.018742	Sterimol/B1: 2.10293	Sterimol/B2: 2.69214	Sterimol/B3: 3.31868
Sterimol/B4: 10.7619	Sterimol/L: 16.1069

Surface and Volume Properties
Accessible surface: 571.654	Positive charged surface: 332.916	Negative charged surface: 238.738	Volume: 289.125
Hydrophobic surface: 361.718	Hydrophilic surface: 209.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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.