MMsINC Database Search


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MMsINC code: MMs02593655

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCC)cc2)\C(=O)N=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C20H20N2O2S/c1-3-14-5-9-16(10-6-14)21-20-22-19(23)18(25-20)13-15-7-11-17(12-8-15)24-4-2/h5-13H,3-4H2,1-2H3,(H,21,22,23)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.847 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -6.37602	SlogP: 4.73007	Reactive groups: 0

Topological Properties
Globularity: 0.0111059	Sterimol/B1: 2.29323	Sterimol/B2: 3.59452	Sterimol/B3: 4.21116
Sterimol/B4: 5.65474	Sterimol/L: 21.3106

Surface and Volume Properties
Accessible surface: 645.152	Positive charged surface: 384.683	Negative charged surface: 260.469	Volume: 342
Hydrophobic surface: 476.041	Hydrophilic surface: 169.111

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.