MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02312614

Type: Tautomer
Formula: C₁₆H₁₄N₂S

SMILES:

S(Cc1ccccc1)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C16H14N2S/c1-3-7-13(8-4-1)12-19-16-17-11-15(18-16)14-9-5-2-6-10-14/h1-11H,12H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5822 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -5.77532	SlogP: 4.6354	Reactive groups: 0

Topological Properties
Globularity: 0.0436284	Sterimol/B1: 3.6175	Sterimol/B2: 3.61753	Sterimol/B3: 4.19852
Sterimol/B4: 5.60297	Sterimol/L: 16.9771

Surface and Volume Properties
Accessible surface: 518.888	Positive charged surface: 283.178	Negative charged surface: 235.71	Volume: 268.125
Hydrophobic surface: 419.228	Hydrophilic surface: 99.66

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

search links for this molecule:

Parent related molecule:

MMs02312613
NCID-ZINC01677627