MMsINC Database Search


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MMsINC code: MMs02026189

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

s1c(cc(NC(=O)Nc2ccc(OCC)cc2)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C21H20N2O4S/c1-3-27-16-11-9-15(10-12-16)22-21(25)23-17-13-18(14-7-5-4-6-8-14)28-19(17)20(24)26-2/h4-13H,3H2,1-2H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1883 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -6.21322	SlogP: 5.2444	Reactive groups: 0

Topological Properties
Globularity: 0.012853	Sterimol/B1: 2.69745	Sterimol/B2: 3.19972	Sterimol/B3: 6.40412
Sterimol/B4: 8.07515	Sterimol/L: 18.7758

Surface and Volume Properties
Accessible surface: 692.15	Positive charged surface: 420.82	Negative charged surface: 271.33	Volume: 364.75
Hydrophobic surface: 575.834	Hydrophilic surface: 116.316

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.