MMsINC Database Search


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

MMsINC code: MMs01714047

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C17H20N2O3S/c1-2-13-3-7-15(8-4-13)17(20)19-12-11-14-5-9-16(10-6-14)23(18,21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3413 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.57613	SlogP: 1.86884	Reactive groups: 0

Topological Properties
Globularity: 0.0325301	Sterimol/B1: 2.64738	Sterimol/B2: 2.80025	Sterimol/B3: 4.54026
Sterimol/B4: 4.92671	Sterimol/L: 20.7433

Surface and Volume Properties
Accessible surface: 604.786	Positive charged surface: 346.238	Negative charged surface: 258.548	Volume: 311
Hydrophobic surface: 406.32	Hydrophilic surface: 198.466

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

MMs01714048
ENAMINE-ZINC06938070