MMsINC Database Search


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MMsINC code: MMs02143929

Type: Neutral
Formula: C₁₂H₇N₅S₂

SMILES:

s1c2c(nc1Sc1nc(N)c(cn1)C#N)cccc2

InChI:

InChI=1/C12H7N5S2/c13-5-7-6-15-11(17-10(7)14)19-12-16-8-3-1-2-4-9(8)18-12/h1-4,6H,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7128 kcal/mol

Physical Properties
Molecular Weight: 285.355 g/mol	logS: -5.40466	SlogP: 2.69138	Reactive groups: 0

Topological Properties
Globularity: 0.000641299	Sterimol/B1: 2.19759	Sterimol/B2: 2.34988	Sterimol/B3: 3.27691
Sterimol/B4: 6.40602	Sterimol/L: 14.7685

Surface and Volume Properties
Accessible surface: 475.588	Positive charged surface: 236.818	Negative charged surface: 238.77	Volume: 241.5
Hydrophobic surface: 288.633	Hydrophilic surface: 186.955

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.