MMsINC Database Search


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MMsINC code: MMs01512276

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S(C)c1cc(NC(=O)COC(=O)c2c(noc2C)-c2ccccc2)ccc1

InChI:

InChI=1/C20H18N2O4S/c1-13-18(19(22-26-13)14-7-4-3-5-8-14)20(24)25-12-17(23)21-15-9-6-10-16(11-15)27-2/h3-11H,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.242 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -6.13936	SlogP: 4.16742	Reactive groups: 0

Topological Properties
Globularity: 0.0492528	Sterimol/B1: 2.14054	Sterimol/B2: 3.64398	Sterimol/B3: 4.05266
Sterimol/B4: 10.382	Sterimol/L: 18.5297

Surface and Volume Properties
Accessible surface: 657.566	Positive charged surface: 331.7	Negative charged surface: 325.866	Volume: 350.875
Hydrophobic surface: 511.63	Hydrophilic surface: 145.936

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.