MMsINC Database Search


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MMsINC code: MMs00704567

Type: Neutral
Formula: C₁₄H₁₆N₂S

SMILES:

S(CC=C)c1nc(c2c(n1)c(cc(c2)C)C)C

InChI:

InChI=1/C14H16N2S/c1-5-6-17-14-15-11(4)12-8-9(2)7-10(3)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)=36.7393 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -5.20157	SlogP: 3.83316	Reactive groups: 0

Topological Properties
Globularity: 0.0268806	Sterimol/B1: 2.82001	Sterimol/B2: 2.86122	Sterimol/B3: 3.73145
Sterimol/B4: 6.14662	Sterimol/L: 15.7179

Surface and Volume Properties
Accessible surface: 499.234	Positive charged surface: 294.548	Negative charged surface: 199.375	Volume: 249.25
Hydrophobic surface: 377.838	Hydrophilic surface: 121.396

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.