MMsINC Database Search


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

MMsINC code: MMs01226488

Type: Neutral
Formula: C₁₈H₁₁NO₄S

SMILES:

s1c2c(nc1COC(=O)C=1Oc3c(cccc3)C(=O)C=1)cccc2

InChI:

InChI=1/C18H11NO4S/c20-13-9-15(23-14-7-3-1-5-11(13)14)18(21)22-10-17-19-12-6-2-4-8-16(12)24-17/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6359 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -5.47359	SlogP: 3.7651	Reactive groups: 1

Topological Properties
Globularity: 0.0371091	Sterimol/B1: 3.13911	Sterimol/B2: 3.86572	Sterimol/B3: 3.95359
Sterimol/B4: 7.41982	Sterimol/L: 17.0191

Surface and Volume Properties
Accessible surface: 586.695	Positive charged surface: 299.164	Negative charged surface: 287.531	Volume: 294.5
Hydrophobic surface: 473.555	Hydrophilic surface: 113.14

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.