MMsINC Database Search


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

MMsINC code: MMs02592687

Type: Neutral
Formula: C₁₆H₁₇NO₅S₂

SMILES:

S1\C(=C\c2cc(O)c(O)cc2)\C(=O)N(C(CCCC)C(O)=O)C1=S

InChI:

InChI=1/C16H17NO5S2/c1-2-3-4-10(15(21)22)17-14(20)13(24-16(17)23)8-9-5-6-11(18)12(19)7-9/h5-8,10,18-19H,2-4H2,1H3,(H,21,22)/b13-8-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.049 kcal/mol

Physical Properties
Molecular Weight: 367.446 g/mol	logS: -5.06931	SlogP: 2.9424	Reactive groups: 0

Topological Properties
Globularity: 0.0811013	Sterimol/B1: 2.01932	Sterimol/B2: 3.90167	Sterimol/B3: 4.67997
Sterimol/B4: 8.79579	Sterimol/L: 15.9399

Surface and Volume Properties
Accessible surface: 587.032	Positive charged surface: 320.232	Negative charged surface: 266.8	Volume: 313.125
Hydrophobic surface: 280.805	Hydrophilic surface: 306.227

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02592688
OTAVA-ZINC05371272