MMsINC Database Search


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MMsINC code: MMs02984335

Type: Neutral
Formula: C₁₃H₁₄N₂S

SMILES:

S(c1ccc(N)cc1N)c1cc(ccc1)C

InChI:

InChI=1/C13H14N2S/c1-9-3-2-4-11(7-9)16-13-6-5-10(14)8-12(13)15/h2-8H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9635 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -4.14582	SlogP: 3.31062	Reactive groups: 0

Topological Properties
Globularity: 0.142007	Sterimol/B1: 2.41936	Sterimol/B2: 3.44693	Sterimol/B3: 5.32193
Sterimol/B4: 5.92803	Sterimol/L: 12.9964

Surface and Volume Properties
Accessible surface: 458.484	Positive charged surface: 283.931	Negative charged surface: 174.553	Volume: 228.875
Hydrophobic surface: 314.017	Hydrophilic surface: 144.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.