MMsINC Database Search


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MMsINC code: MMs01966602

Type: Neutral
Formula: C₁₉H₂₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCC(=O)NC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H29N3O5S/c1-14(2)21-18(23)8-11-20-19(24)15-9-12-22(13-10-15)28(25,26)17-6-4-16(27-3)5-7-17/h4-7,14-15H,8-13H2,1-3H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1423 kcal/mol

Physical Properties
Molecular Weight: 411.523 g/mol	logS: -2.53916	SlogP: 1.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0604622	Sterimol/B1: 3.90698	Sterimol/B2: 4.38049	Sterimol/B3: 5.48134
Sterimol/B4: 6.75037	Sterimol/L: 19.2379

Surface and Volume Properties
Accessible surface: 702.692	Positive charged surface: 494.753	Negative charged surface: 207.939	Volume: 385
Hydrophobic surface: 512.472	Hydrophilic surface: 190.22

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.