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MMsINC code: MMs00590185

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S1C2C(CCC2)=C(C(=O)Nc2ccc(cc2C)C)C1=N

InChI:

InChI=1/C16H18N2OS/c1-9-6-7-12(10(2)8-9)18-16(19)14-11-4-3-5-13(11)20-15(14)17/h6-8,13,17H,3-5H2,1-2H3,(H,18,19)/b17-15-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9249 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -4.90945	SlogP: 3.81511	Reactive groups: 0

Topological Properties
Globularity: 0.0415667	Sterimol/B1: 2.72543	Sterimol/B2: 3.17664	Sterimol/B3: 3.2243
Sterimol/B4: 6.44436	Sterimol/L: 15.7122

Surface and Volume Properties
Accessible surface: 525.55	Positive charged surface: 334.211	Negative charged surface: 191.339	Volume: 279.125
Hydrophobic surface: 407.76	Hydrophilic surface: 117.79

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

MMs00590187
CHEMBRIDGE-ZINC00130354