MMsINC Database Search


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

MMsINC code: MMs03205558

Type: Neutral
Formula: C₁₇H₁₄O₃S

SMILES:

S(Oc1cc2c(cc1)cccc2)(=O)(=O)Cc1ccccc1

InChI:

InChI=1/C17H14O3S/c18-21(19,13-14-6-2-1-3-7-14)20-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9372 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -5.30413	SlogP: 4.015	Reactive groups: 1

Topological Properties
Globularity: 0.109118	Sterimol/B1: 2.97204	Sterimol/B2: 3.26316	Sterimol/B3: 4.38064
Sterimol/B4: 5.85324	Sterimol/L: 15.0395

Surface and Volume Properties
Accessible surface: 510.171	Positive charged surface: 246.507	Negative charged surface: 254.329	Volume: 274.75
Hydrophobic surface: 445.448	Hydrophilic surface: 64.723

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.