MMsINC Database Search


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MMsINC code: MMs00205402

Type: Neutral
Formula: C₁₉H₂₉N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCN(CC1)C(OCC)=O)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C19H29N3O5S/c1-5-27-19(24)21-12-10-20(11-13-21)18(23)14-22(28(4,25)26)17-8-6-16(7-9-17)15(2)3/h6-9,15H,5,10-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9813 kcal/mol

Physical Properties
Molecular Weight: 411.523 g/mol	logS: -3.48883	SlogP: 1.8767	Reactive groups: 0

Topological Properties
Globularity: 0.0730803	Sterimol/B1: 2.87022	Sterimol/B2: 3.10169	Sterimol/B3: 5.28595
Sterimol/B4: 8.53176	Sterimol/L: 20.0596

Surface and Volume Properties
Accessible surface: 690.559	Positive charged surface: 476.926	Negative charged surface: 213.633	Volume: 387.375
Hydrophobic surface: 513.19	Hydrophilic surface: 177.369

Pharmacophoric Properties
Hydrogen bond donors: 0	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.