MMsINC Database Search


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

MMsINC code: MMs01227619

Type: Neutral
Formula: C₁₄H₉BrOS

SMILES:

Brc1sc(cc1)\C=C\1/Cc2c(cccc2)C/1=O

InChI:

InChI=1/C14H9BrOS/c15-13-6-5-11(17-13)8-10-7-9-3-1-2-4-12(9)14(10)16/h1-6,8H,7H2/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7133 kcal/mol

Physical Properties
Molecular Weight: 305.195 g/mol	logS: -5.36529	SlogP: 4.33297	Reactive groups: 1

Topological Properties
Globularity: 0.0252495	Sterimol/B1: 2.6089	Sterimol/B2: 3.27548	Sterimol/B3: 4.22991
Sterimol/B4: 4.6941	Sterimol/L: 14.3802

Surface and Volume Properties
Accessible surface: 469.909	Positive charged surface: 202.215	Negative charged surface: 267.694	Volume: 243.125
Hydrophobic surface: 447.266	Hydrophilic surface: 22.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.