MMsINC Database Search


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MMsINC code: MMs02213257

Type: Neutral
Formula: C₁₅H₁₆N₂S

SMILES:

S=C(Nc1ccc(cc1C)C)Nc1ccccc1

InChI:

InChI=1/C15H16N2S/c1-11-8-9-14(12(2)10-11)17-15(18)16-13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.505 kcal/mol

Physical Properties
Molecular Weight: 256.373 g/mol	logS: -5.10308	SlogP: 4.11234	Reactive groups: 0

Topological Properties
Globularity: 0.0622604	Sterimol/B1: 2.47331	Sterimol/B2: 3.32906	Sterimol/B3: 3.58073
Sterimol/B4: 6.20023	Sterimol/L: 15.5492

Surface and Volume Properties
Accessible surface: 497.016	Positive charged surface: 287.618	Negative charged surface: 209.398	Volume: 257.125
Hydrophobic surface: 422.166	Hydrophilic surface: 74.85

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.