MMsINC Database Search


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

MMsINC code: MMs01452858

Type: Ionized
Formula: C₁₅H₁₇N₂O₃S₂-

SMILES:

s1c(CC)c(cc1C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)C

InChI:

InChI=1/C15H18N2O3S2/c1-3-13-10(2)8-14(21-13)15(18)17-9-11-4-6-12(7-5-11)22(16,19)20/h4-8H,3,9H2,1-2H3,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9705 kcal/mol

Physical Properties
Molecular Weight: 337.444 g/mol	logS: -4.03221	SlogP: 2.78689	Reactive groups: 0

Topological Properties
Globularity: 0.0533301	Sterimol/B1: 2.46435	Sterimol/B2: 3.151	Sterimol/B3: 4.27092
Sterimol/B4: 7.7469	Sterimol/L: 17.3102

Surface and Volume Properties
Accessible surface: 580.266	Positive charged surface: 293.739	Negative charged surface: 286.527	Volume: 300.125
Hydrophobic surface: 405.004	Hydrophilic surface: 175.262

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:

MMs01452857
ENAMINE-ZINC03454137