MMsINC Database Search


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MMsINC code: MMs02701707

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(C(C(=O)NCCc1ccc(OC)cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H23NO2S/c1-14-4-10-18(11-5-14)23-15(2)19(21)20-13-12-16-6-8-17(22-3)9-7-16/h4-11,15H,12-13H2,1-3H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2793 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -5.25973	SlogP: 3.84309	Reactive groups: 0

Topological Properties
Globularity: 0.0220255	Sterimol/B1: 2.68039	Sterimol/B2: 3.67375	Sterimol/B3: 4.34968
Sterimol/B4: 4.53072	Sterimol/L: 22.1236

Surface and Volume Properties
Accessible surface: 633.195	Positive charged surface: 408.341	Negative charged surface: 224.855	Volume: 335
Hydrophobic surface: 533.667	Hydrophilic surface: 99.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.