MMsINC Database Search


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MMsINC code: MMs03016998

Type: Neutral
Formula: C₁₅H₁₄N₂S

SMILES:

s1cccc1-c1ncn(c1)Cc1ccc(cc1)C

InChI:

InChI=1/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3311 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -4.14266	SlogP: 4.23472	Reactive groups: 0

Topological Properties
Globularity: 0.0954607	Sterimol/B1: 2.53103	Sterimol/B2: 2.54679	Sterimol/B3: 4.67836
Sterimol/B4: 6.02461	Sterimol/L: 15.3878

Surface and Volume Properties
Accessible surface: 502.627	Positive charged surface: 282.691	Negative charged surface: 219.936	Volume: 254.375
Hydrophobic surface: 459.148	Hydrophilic surface: 43.479

Pharmacophoric Properties
Hydrogen bond donors: 0	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.