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MMsINC code: MMs01714623

Type: Tautomer
Formula: C₁₈H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC1(N(C)C)CCCCC1

InChI:

InChI=1/C18H29N3O3S/c1-20(2)18(12-6-5-7-13-18)14-19-17(22)15-8-10-16(11-9-15)25(23,24)21(3)4/h8-11H,5-7,12-14H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0459 kcal/mol

Physical Properties
Molecular Weight: 367.514 g/mol	logS: -2.8136	SlogP: 1.9312	Reactive groups: 0

Topological Properties
Globularity: 0.106042	Sterimol/B1: 2.31842	Sterimol/B2: 3.11945	Sterimol/B3: 6.31354
Sterimol/B4: 6.78464	Sterimol/L: 16.7781

Surface and Volume Properties
Accessible surface: 616.648	Positive charged surface: 455.189	Negative charged surface: 161.459	Volume: 355.875
Hydrophobic surface: 527.593	Hydrophilic surface: 89.055

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:

MMs01714622
ENAMINE-ZINC06939757