MMsINC Database Search


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MMsINC code: MMs01278761

Type: Tautomer
Formula: C₁₈H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CNC2CCCCC2)cc1

InChI:

InChI=1/C18H29N3O3S/c1-3-21(4-2)25(23,24)17-12-10-16(11-13-17)20-18(22)14-19-15-8-6-5-7-9-15/h10-13,15,19H,3-9,14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.706 kcal/mol

Physical Properties
Molecular Weight: 367.514 g/mol	logS: -3.39303	SlogP: 2.5779	Reactive groups: 0

Topological Properties
Globularity: 0.0310903	Sterimol/B1: 2.29807	Sterimol/B2: 2.75802	Sterimol/B3: 5.49713
Sterimol/B4: 6.25015	Sterimol/L: 20.3239

Surface and Volume Properties
Accessible surface: 646.557	Positive charged surface: 450.287	Negative charged surface: 196.27	Volume: 359.875
Hydrophobic surface: 494.648	Hydrophilic surface: 151.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01278760
ENAMINE-ZINC02655738