MMsINC Database Search


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MMsINC code: MMs00140921

Type: Neutral
Formula: C₁₃H₁₁N₃S₂

SMILES:

s1cccc1-c1nc(sc1)Nc1nc(ccc1)C

InChI:

InChI=1/C13H11N3S2/c1-9-4-2-6-12(14-9)16-13-15-10(8-18-13)11-5-3-7-17-11/h2-8H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.419 kcal/mol

Physical Properties
Molecular Weight: 273.384 g/mol	logS: -3.86081	SlogP: 4.31862	Reactive groups: 0

Topological Properties
Globularity: 0.0037701	Sterimol/B1: 2.04116	Sterimol/B2: 2.23521	Sterimol/B3: 2.51203
Sterimol/B4: 6.6552	Sterimol/L: 16.0234

Surface and Volume Properties
Accessible surface: 486.136	Positive charged surface: 252.327	Negative charged surface: 233.809	Volume: 246.5
Hydrophobic surface: 424.415	Hydrophilic surface: 61.721

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.