MMsINC Database Search


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MMsINC code: MMs02705199

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(CCC(=O)NCCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C18H21NO2S/c1-21-16-9-7-15(8-10-16)11-13-19-18(20)12-14-22-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0529 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.34052	SlogP: 3.53627	Reactive groups: 0

Topological Properties
Globularity: 0.026661	Sterimol/B1: 2.77852	Sterimol/B2: 2.97131	Sterimol/B3: 4.51578
Sterimol/B4: 5.69105	Sterimol/L: 21.5212

Surface and Volume Properties
Accessible surface: 622.634	Positive charged surface: 399.889	Negative charged surface: 222.744	Volume: 315.875
Hydrophobic surface: 529.396	Hydrophilic surface: 93.238

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.