MMsINC Database Search


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MMsINC code: MMs01898579

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(Cc1ccccc1)C=1NC(=O)C(Cc2ccc(OCC)cc2)=C(N=1)C

InChI:

InChI=1/C21H22N2O2S/c1-3-25-18-11-9-16(10-12-18)13-19-15(2)22-21(23-20(19)24)26-14-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6152 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -6.00505	SlogP: 4.58737	Reactive groups: 0

Topological Properties
Globularity: 0.067117	Sterimol/B1: 2.32506	Sterimol/B2: 3.94321	Sterimol/B3: 4.67341
Sterimol/B4: 7.58399	Sterimol/L: 20.0948

Surface and Volume Properties
Accessible surface: 659.255	Positive charged surface: 404.731	Negative charged surface: 254.524	Volume: 357.875
Hydrophobic surface: 523.067	Hydrophilic surface: 136.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.