MMsINC Database Search


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MMsINC code: MMs02100783

Type: Neutral
Formula: C₁₅H₁₂N₂S

SMILES:

S=C(Nc1c2c(c3c(c1)cccc3)cccc2)N

InChI:

InChI=1/C15H12N2S/c16-15(18)17-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H3,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3916 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -6.32501	SlogP: 3.6485	Reactive groups: 0

Topological Properties
Globularity: 0.0223513	Sterimol/B1: 2.29443	Sterimol/B2: 2.54695	Sterimol/B3: 3.91504
Sterimol/B4: 8.37821	Sterimol/L: 12.8119

Surface and Volume Properties
Accessible surface: 452.854	Positive charged surface: 222.032	Negative charged surface: 209.385	Volume: 239.75
Hydrophobic surface: 312.732	Hydrophilic surface: 140.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.