MMsINC Database Search


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MMsINC code: MMs03473321

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

s1cccc1C(=O)NC(\C=C\CCCC)c1ccccc1

InChI:

InChI=1/C18H21NOS/c1-2-3-4-8-12-16(15-10-6-5-7-11-15)19-18(20)17-13-9-14-21-17/h5-14,16H,2-4H2,1H3,(H,19,20)/b12-8+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1374 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.47787	SlogP: 5.0611	Reactive groups: 0

Topological Properties
Globularity: 0.078692	Sterimol/B1: 3.38553	Sterimol/B2: 3.96495	Sterimol/B3: 4.04529
Sterimol/B4: 7.65605	Sterimol/L: 17.5048

Surface and Volume Properties
Accessible surface: 599.338	Positive charged surface: 345.866	Negative charged surface: 253.472	Volume: 310
Hydrophobic surface: 528.562	Hydrophilic surface: 70.776

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.