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MMsINC code: MMs01304921

Type: Tautomer
Formula: C₁₇H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NCCCN(C)C

InChI:

InChI=1/C17H27N3O3S/c1-19(2)11-7-10-18-17(21)15-8-6-9-16(14-15)24(22,23)20-12-4-3-5-13-20/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2662 kcal/mol

Physical Properties
Molecular Weight: 353.487 g/mol	logS: -2.29838	SlogP: 1.5427	Reactive groups: 0

Topological Properties
Globularity: 0.0428782	Sterimol/B1: 3.83785	Sterimol/B2: 3.91343	Sterimol/B3: 4.12755
Sterimol/B4: 6.13988	Sterimol/L: 19.8981

Surface and Volume Properties
Accessible surface: 636.053	Positive charged surface: 473.728	Negative charged surface: 162.325	Volume: 343.25
Hydrophobic surface: 537.107	Hydrophilic surface: 98.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01304920
ENAMINE-ZINC03202876