MMsINC Database Search


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MMsINC code: MMs02700463

Type: Neutral
Formula: C₁₇H₁₃N₃S₂

SMILES:

s1cccc1-c1cc(nc(SCc2cccnc2)c1C#N)C

InChI:

InChI=1/C17H13N3S2/c1-12-8-14(16-5-3-7-21-16)15(9-18)17(20-12)22-11-13-4-2-6-19-10-13/h2-8,10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6293 kcal/mol

Physical Properties
Molecular Weight: 323.444 g/mol	logS: -4.68241	SlogP: 4.9439	Reactive groups: 0

Topological Properties
Globularity: 0.04597	Sterimol/B1: 1.969	Sterimol/B2: 3.19339	Sterimol/B3: 4.03407
Sterimol/B4: 8.74562	Sterimol/L: 17.4171

Surface and Volume Properties
Accessible surface: 571.488	Positive charged surface: 322.092	Negative charged surface: 249.396	Volume: 303.25
Hydrophobic surface: 460.957	Hydrophilic surface: 110.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.