MMsINC Database Search


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MMsINC code: MMs00341703

Type: Neutral
Formula: C₁₉H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C)c(OCC(=O)N2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C19H27N3O5S/c1-14-12-16(28(25,26)22-8-2-3-9-22)4-5-17(14)27-13-18(23)21-10-6-15(7-11-21)19(20)24/h4-5,12,15H,2-3,6-11,13H2,1H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9544 kcal/mol

Physical Properties
Molecular Weight: 409.507 g/mol	logS: -2.71567	SlogP: 0.88222	Reactive groups: 0

Topological Properties
Globularity: 0.0584822	Sterimol/B1: 2.34941	Sterimol/B2: 3.16487	Sterimol/B3: 5.43788
Sterimol/B4: 8.54731	Sterimol/L: 17.9784

Surface and Volume Properties
Accessible surface: 678.485	Positive charged surface: 468.731	Negative charged surface: 209.754	Volume: 373.375
Hydrophobic surface: 483.725	Hydrophilic surface: 194.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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.