MMsINC Database Search


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MMsINC code: MMs01259640

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCCOC)=O

InChI:

InChI=1/C19H18N2O4S/c1-24-9-8-20-18(22)12-25-19(23)14-11-16(17-7-4-10-26-17)21-15-6-3-2-5-13(14)15/h2-7,10-11H,8-9,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3085 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.68809	SlogP: 2.8827	Reactive groups: 0

Topological Properties
Globularity: 0.010538	Sterimol/B1: 2.37732	Sterimol/B2: 3.51468	Sterimol/B3: 6.07999
Sterimol/B4: 7.88883	Sterimol/L: 18.21

Surface and Volume Properties
Accessible surface: 660.046	Positive charged surface: 409.52	Negative charged surface: 244.989	Volume: 341.125
Hydrophobic surface: 551.258	Hydrophilic surface: 108.788

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.