MMsINC Database Search


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MMsINC code: MMs02762602

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

s1cc(-c2ccc(OCC)cc2)c(C(OCC)=O)c1NC(=O)c1cccnc1

InChI:

InChI=1/C21H20N2O4S/c1-3-26-16-9-7-14(8-10-16)17-13-28-20(18(17)21(25)27-4-2)23-19(24)15-6-5-11-22-12-15/h5-13H,3-4H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.563 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.57465	SlogP: 4.6378	Reactive groups: 0

Topological Properties
Globularity: 0.045641	Sterimol/B1: 2.54101	Sterimol/B2: 4.44008	Sterimol/B3: 5.75872
Sterimol/B4: 5.86916	Sterimol/L: 20.234

Surface and Volume Properties
Accessible surface: 681.223	Positive charged surface: 423.278	Negative charged surface: 257.945	Volume: 370.875
Hydrophobic surface: 554.53	Hydrophilic surface: 126.693

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.