MMsINC Database Search


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

MMsINC code: MMs00695620

Type: Neutral
Formula: C₁₈H₁₅NO₄S₂

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2C(OC)=O)\C(=O)N(CC)C1=S

InChI:

InChI=1/C18H15NO4S2/c1-3-19-16(20)15(25-18(19)24)10-11-8-9-14(23-11)12-6-4-5-7-13(12)17(21)22-2/h4-10H,3H2,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2688 kcal/mol

Physical Properties
Molecular Weight: 373.453 g/mol	logS: -7.09364	SlogP: 3.9543	Reactive groups: 0

Topological Properties
Globularity: 0.220215	Sterimol/B1: 2.93653	Sterimol/B2: 3.10235	Sterimol/B3: 5.71627
Sterimol/B4: 8.15699	Sterimol/L: 15.1718

Surface and Volume Properties
Accessible surface: 575.08	Positive charged surface: 316.935	Negative charged surface: 258.145	Volume: 331.25
Hydrophobic surface: 415.1	Hydrophilic surface: 159.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.