MMsINC Database Search


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MMsINC code: MMs02725571

Type: Neutral
Formula: C₂₁H₁₉N₃O₅S

SMILES:

s1c(C(=O)Nc2ccc(OC)cc2)c(C)c(C(OC)=O)c1NC(=O)c1cccnc1

InChI:

InChI=1/C21H19N3O5S/c1-12-16(21(27)29-3)20(24-18(25)13-5-4-10-22-11-13)30-17(12)19(26)23-14-6-8-15(28-2)9-7-14/h4-11H,1-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.666 kcal/mol

Physical Properties
Molecular Weight: 425.465 g/mol	logS: -4.77723	SlogP: 3.75132	Reactive groups: 0

Topological Properties
Globularity: 0.0120452	Sterimol/B1: 2.983	Sterimol/B2: 3.22242	Sterimol/B3: 3.29443
Sterimol/B4: 9.78195	Sterimol/L: 21.1815

Surface and Volume Properties
Accessible surface: 692.154	Positive charged surface: 452.536	Negative charged surface: 239.617	Volume: 379.125
Hydrophobic surface: 569.563	Hydrophilic surface: 122.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.