MMsINC Database Search


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MMsINC code: MMs01748520

Type: Neutral
Formula: C₁₄H₁₃N₃S₂

SMILES:

s1cccc1-c1nnc(SCc2ccccc2)n1C

InChI:

InChI=1/C14H13N3S2/c1-17-13(12-8-5-9-18-12)15-16-14(17)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8517 kcal/mol

Physical Properties
Molecular Weight: 287.411 g/mol	logS: -5.57664	SlogP: 4.4615	Reactive groups: 0

Topological Properties
Globularity: 0.0432597	Sterimol/B1: 2.02844	Sterimol/B2: 3.32802	Sterimol/B3: 3.97604
Sterimol/B4: 5.71399	Sterimol/L: 17.7198

Surface and Volume Properties
Accessible surface: 512.543	Positive charged surface: 276.754	Negative charged surface: 235.789	Volume: 266
Hydrophobic surface: 439.164	Hydrophilic surface: 73.379

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.