MMsINC Database Search


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MMsINC code: MMs02836827

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

s1c(C)c(-c2ccc(OCC)cc2)c(C(OC)=O)c1NC(=O)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.78 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.56083	SlogP: 4.55612	Reactive groups: 0

Topological Properties
Globularity: 0.0266845	Sterimol/B1: 2.96395	Sterimol/B2: 3.69239	Sterimol/B3: 4.35099
Sterimol/B4: 7.21921	Sterimol/L: 20.2702

Surface and Volume Properties
Accessible surface: 673.512	Positive charged surface: 438.742	Negative charged surface: 234.77	Volume: 367.75
Hydrophobic surface: 565.479	Hydrophilic surface: 108.033

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.