MMsINC Database Search


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MMsINC code: MMs01424943

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

S(C)c1ccc(cc1)\C=C\C(=O)NCCOc1ccc(cc1)C

InChI:

InChI=1/C19H21NO2S/c1-15-3-8-17(9-4-15)22-14-13-20-19(21)12-7-16-5-10-18(23-2)11-6-16/h3-12H,13-14H2,1-2H3,(H,20,21)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1339 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.37687	SlogP: 3.92532	Reactive groups: 0

Topological Properties
Globularity: 0.0242085	Sterimol/B1: 3.12475	Sterimol/B2: 3.241	Sterimol/B3: 3.73468
Sterimol/B4: 7.57072	Sterimol/L: 20.0875

Surface and Volume Properties
Accessible surface: 638.788	Positive charged surface: 363.538	Negative charged surface: 275.25	Volume: 329.5
Hydrophobic surface: 542.991	Hydrophilic surface: 95.797

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.