MMsINC Database Search


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

PUBCHEM-ZINC06293333

MMsINC code: MMs03660860

Type: Ionized
Formula: C₁₄H₁₂N₂O₅S₂-2

SMILES:

S1CC(=C)C(N=C1C(NC(=O)Cc1sccc1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/p-2/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9476 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.391 g/mol	logS: -4.04035	SlogP: -1.65473	Reactive groups: 0

Topological Properties
Globularity: 0.0983874	Sterimol/B1: 2.43412	Sterimol/B2: 2.84645	Sterimol/B3: 5.5647
Sterimol/B4: 6.98817	Sterimol/L: 15.168

Surface and Volume Properties
Accessible surface: 556.203	Positive charged surface: 236.575	Negative charged surface: 319.628	Volume: 293.25
Hydrophobic surface: 293.109	Hydrophilic surface: 263.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs03660859
PUBCHEM-ZINC06293333