MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01511236

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(N(C)C)ccc1

InChI:

InChI=1/C17H21N3O3S/c1-20(2)15-5-3-4-14(12-15)17(21)19-11-10-13-6-8-16(9-7-13)24(18,22)23/h3-9,12H,10-11H2,1-2H3,(H,19,21)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1086 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.5144	SlogP: 1.37247	Reactive groups: 0

Topological Properties
Globularity: 0.0259805	Sterimol/B1: 3.61591	Sterimol/B2: 3.61977	Sterimol/B3: 3.99949
Sterimol/B4: 5.03242	Sterimol/L: 20.7274

Surface and Volume Properties
Accessible surface: 621.143	Positive charged surface: 393.569	Negative charged surface: 227.574	Volume: 324.25
Hydrophobic surface: 445.22	Hydrophilic surface: 175.923

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules

MMs01511237
ENAMINE-ZINC03565711