MMsINC Database Search


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

MMsINC code: MMs00258534

Type: Ionized
Formula: C₁₄H₁₂NO₅S₂-

SMILES:

S1\C(=C/c2cc(OCC)c(O)cc2)\C(=O)N(CC(=O)[O-])C1=S

InChI:

InChI=1/C14H13NO5S2/c1-2-20-10-5-8(3-4-9(10)16)6-11-13(19)15(7-12(17)18)14(21)22-11/h3-6,16H,2,7H2,1H3,(H,17,18)/p-1/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7827 kcal/mol

Physical Properties
Molecular Weight: 338.384 g/mol	logS: -4.50988	SlogP: 0.742	Reactive groups: 0

Topological Properties
Globularity: 0.0467315	Sterimol/B1: 2.57716	Sterimol/B2: 3.93287	Sterimol/B3: 4.43222
Sterimol/B4: 7.58115	Sterimol/L: 16.242

Surface and Volume Properties
Accessible surface: 555.053	Positive charged surface: 274.151	Negative charged surface: 280.902	Volume: 284.875
Hydrophobic surface: 268.99	Hydrophilic surface: 286.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs00258533
ASINEX-ZINC01817712