MMsINC Database Search


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MMsINC code: MMs02589594

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S\1\C(=C/c2ccc(cc2)C(OC)=O)\C(=O)N/C/1=N\c1ccc(OCC)cc1

InChI:

InChI=1/C20H18N2O4S/c1-3-26-16-10-8-15(9-11-16)21-20-22-18(23)17(27-20)12-13-4-6-14(7-5-13)19(24)25-2/h4-12H,3H2,1-2H3,(H,21,22,23)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6096 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.76861	SlogP: 3.7635	Reactive groups: 0

Topological Properties
Globularity: 0.0350838	Sterimol/B1: 2.65393	Sterimol/B2: 2.83069	Sterimol/B3: 3.91925
Sterimol/B4: 9.2958	Sterimol/L: 19.1145

Surface and Volume Properties
Accessible surface: 670.254	Positive charged surface: 405.476	Negative charged surface: 264.778	Volume: 349.25
Hydrophobic surface: 489.674	Hydrophilic surface: 180.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.