MMsINC Database Search


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

MMsINC code: MMs01550787

Type: Ionized
Formula: C₁₂H₁₅N₂O₃S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N2S(=O)CC(C)=C(C2)C)cc1

InChI:

InChI=1/C12H15N2O3S2/c1-9-7-14(18(15)8-10(9)2)11-3-5-12(6-4-11)19(13,16)17/h3-6H,7-8H2,1-2H3,(H-,13,16,17)/q-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0958 kcal/mol

Physical Properties
Molecular Weight: 299.395 g/mol	logS: -2.38748	SlogP: 1.4783	Reactive groups: 0

Topological Properties
Globularity: 0.0859927	Sterimol/B1: 2.17659	Sterimol/B2: 3.64507	Sterimol/B3: 4.85775
Sterimol/B4: 5.98124	Sterimol/L: 14.3172

Surface and Volume Properties
Accessible surface: 495.1	Positive charged surface: 259.86	Negative charged surface: 235.24	Volume: 258.875
Hydrophobic surface: 332.013	Hydrophilic surface: 163.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01550786
ENAMINE-ZINC04646286