MMsINC Database Search


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MMsINC code: MMs00267520

Type: Neutral
Formula: C₁₄H₁₆N₂S

SMILES:

S(CC=C)c1nc(c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C14H16N2S/c1-5-6-17-14-15-11(4)12-7-9(2)10(3)8-13(12)16-14/h5,7-8H,1,6H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3225 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -5.51502	SlogP: 3.83316	Reactive groups: 0

Topological Properties
Globularity: 0.0236512	Sterimol/B1: 2.79875	Sterimol/B2: 2.89305	Sterimol/B3: 3.61303
Sterimol/B4: 5.30403	Sterimol/L: 15.7378

Surface and Volume Properties
Accessible surface: 492.151	Positive charged surface: 282.89	Negative charged surface: 203.95	Volume: 248.375
Hydrophobic surface: 364.445	Hydrophilic surface: 127.706

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.