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MMsINC code: MMs00495031

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

S1C2C(CCC2)=C(C(=O)Nc2ccccc2C)C1=N

InChI:

InChI=1/C15H16N2OS/c1-9-5-2-3-7-11(9)17-15(18)13-10-6-4-8-12(10)19-14(13)16/h2-3,5,7,12,16H,4,6,8H2,1H3,(H,17,18)/b16-14-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7106 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -4.43553	SlogP: 3.50669	Reactive groups: 0

Topological Properties
Globularity: 0.0332937	Sterimol/B1: 2.60966	Sterimol/B2: 3.01039	Sterimol/B3: 3.38167
Sterimol/B4: 6.74584	Sterimol/L: 14.3454

Surface and Volume Properties
Accessible surface: 490.804	Positive charged surface: 308.941	Negative charged surface: 181.862	Volume: 260.375
Hydrophobic surface: 374.128	Hydrophilic surface: 116.676

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

MMs00495032
CHEMBLOCK-ZINC00083255