MMsINC Database Search


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

MMsINC code: MMs00115221

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1cc(ccc1C)C)C

InChI:

InChI=1/C17H21N3O3S/c1-13-4-5-14(2)16(10-13)20(24(3,22)23)12-17(21)19-11-15-6-8-18-9-7-15/h4-10H,11-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0926 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.61516	SlogP: 2.04724	Reactive groups: 0

Topological Properties
Globularity: 0.114496	Sterimol/B1: 2.31017	Sterimol/B2: 2.93424	Sterimol/B3: 5.21226
Sterimol/B4: 9.48184	Sterimol/L: 14.8903

Surface and Volume Properties
Accessible surface: 600.592	Positive charged surface: 385.627	Negative charged surface: 214.965	Volume: 323.75
Hydrophobic surface: 488.876	Hydrophilic surface: 111.716

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:

Ions/Tautomers related molecules: no related molecules available.