MMsINC Database Search


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MMsINC code: MMs00120321

Type: Neutral
Formula: C₁₅H₁₃N₃S₂

SMILES:

S\1c2c(N(/C/1=N\C(=S)NC)c1ccccc1)cccc2

InChI:

InChI=1/C15H13N3S2/c1-16-14(19)17-15-18(11-7-3-2-4-8-11)12-9-5-6-10-13(12)20-15/h2-10H,1H3,(H,16,19)/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.426 kcal/mol

Physical Properties
Molecular Weight: 299.422 g/mol	logS: -5.49359	SlogP: 3.7907	Reactive groups: 0

Topological Properties
Globularity: 0.096806	Sterimol/B1: 3.46669	Sterimol/B2: 4.01767	Sterimol/B3: 4.47761
Sterimol/B4: 5.31949	Sterimol/L: 13.5225

Surface and Volume Properties
Accessible surface: 473.606	Positive charged surface: 264.39	Negative charged surface: 209.216	Volume: 270.5
Hydrophobic surface: 342.5	Hydrophilic surface: 131.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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.