MMsINC Database Search


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MMsINC code: MMs00408571

Type: Neutral
Formula: C₁₈H₂₇N₃O₅S

SMILES:

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

InChI:

InChI=1/C18H27N3O5S/c1-3-8-20-27(24,25)15-4-5-16(13(2)11-15)26-12-17(22)21-9-6-14(7-10-21)18(19)23/h4-5,11,14,20H,3,6-10,12H2,1-2H3,(H2,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2855 kcal/mol

Physical Properties
Molecular Weight: 397.496 g/mol	logS: -2.61669	SlogP: 0.78602	Reactive groups: 0

Topological Properties
Globularity: 0.0542702	Sterimol/B1: 2.21785	Sterimol/B2: 4.29108	Sterimol/B3: 5.2176
Sterimol/B4: 6.38423	Sterimol/L: 19.9482

Surface and Volume Properties
Accessible surface: 677.063	Positive charged surface: 454.728	Negative charged surface: 222.335	Volume: 365.875
Hydrophobic surface: 435.21	Hydrophilic surface: 241.853

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.