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MMsINC code: MMs01325493

Type: Tautomer
Formula: C₁₂H₁₀N₂S

SMILES:

s1cccc1Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H10N2S/c1-2-6-11-10(5-1)13-12(14-11)8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1451 kcal/mol

Physical Properties
Molecular Weight: 214.292 g/mol	logS: -3.246	SlogP: 3.21517	Reactive groups: 0

Topological Properties
Globularity: 0.0855804	Sterimol/B1: 3.15339	Sterimol/B2: 3.85672	Sterimol/B3: 3.92732
Sterimol/B4: 4.10993	Sterimol/L: 12.9911

Surface and Volume Properties
Accessible surface: 432.177	Positive charged surface: 228.033	Negative charged surface: 204.143	Volume: 204.875
Hydrophobic surface: 382.202	Hydrophilic surface: 49.975

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01325492
ENAMINE-ZINC03242208