MMsINC Database Search


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MMsINC code: MMs00847809

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(Cc1ccc(cc1)C)CC(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C18H21NO2S/c1-14-6-8-15(9-7-14)12-22-13-18(20)19-11-16-4-3-5-17(10-16)21-2/h3-10H,11-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6041 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.81509	SlogP: 4.08602	Reactive groups: 0

Topological Properties
Globularity: 0.0252957	Sterimol/B1: 3.03358	Sterimol/B2: 3.98971	Sterimol/B3: 4.07442
Sterimol/B4: 4.3546	Sterimol/L: 21.1794

Surface and Volume Properties
Accessible surface: 622.999	Positive charged surface: 409.876	Negative charged surface: 213.124	Volume: 319.125
Hydrophobic surface: 528.239	Hydrophilic surface: 94.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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.