MMsINC Database Search


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

MMsINC code: MMs01374797

Type: Ionized
Formula: C₁₆H₁₇N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)CCc1ccccc1

InChI:

InChI=1/C16H18N2O3S/c17-22(20,21)15-9-6-14(7-10-15)12-18-16(19)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0927 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.4933	SlogP: 2.17357	Reactive groups: 0

Topological Properties
Globularity: 0.069971	Sterimol/B1: 2.7002	Sterimol/B2: 3.66351	Sterimol/B3: 3.70524
Sterimol/B4: 6.29891	Sterimol/L: 18.547

Surface and Volume Properties
Accessible surface: 585.935	Positive charged surface: 304.498	Negative charged surface: 281.437	Volume: 295.375
Hydrophobic surface: 425.385	Hydrophilic surface: 160.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01374796
ENAMINE-ZINC03328167