MMsINC Database Search


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MMsINC code: MMs00855347

Type: Neutral
Formula: C₁₆H₁₆N₂S

SMILES:

S(C(C)c1ccccc1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N2S/c1-12(13-7-3-2-4-8-13)19-11-16-17-14-9-5-6-10-15(14)18-16/h2-10,12H,11H2,1H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7231 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -4.69695	SlogP: 4.9192	Reactive groups: 0

Topological Properties
Globularity: 0.0935124	Sterimol/B1: 2.1392	Sterimol/B2: 3.78804	Sterimol/B3: 3.86965
Sterimol/B4: 6.02084	Sterimol/L: 16.2002

Surface and Volume Properties
Accessible surface: 527.415	Positive charged surface: 300.959	Negative charged surface: 226.456	Volume: 269
Hydrophobic surface: 432.419	Hydrophilic surface: 94.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00855348
CHEMDIV-ZINC00559871