MMsINC Database Search


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MMsINC code: MMs02858249

Type: Neutral
Formula: C₁₄H₁₆N₂S

SMILES:

S1c2c(NC(=CC1(C)C)C(C#N)C)cccc2

InChI:

InChI=1/C14H16N2S/c1-10(9-15)12-8-14(2,3)17-13-7-5-4-6-11(13)16-12/h4-8,10,16H,1-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.002 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -4.03843	SlogP: 4.02638	Reactive groups: 0

Topological Properties
Globularity: 0.238692	Sterimol/B1: 2.39233	Sterimol/B2: 3.01464	Sterimol/B3: 4.87004
Sterimol/B4: 7.2999	Sterimol/L: 11.4082

Surface and Volume Properties
Accessible surface: 452.606	Positive charged surface: 259.222	Negative charged surface: 193.384	Volume: 245.5
Hydrophobic surface: 292.855	Hydrophilic surface: 159.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.