MMsINC Database Search


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

MMsINC code: MMs02637480

Type: Neutral
Formula: C₁₄H₁₃NO₂S

SMILES:

S(CCc1ncccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C14H13NO2S/c16-14(17)12-6-1-2-7-13(12)18-10-8-11-5-3-4-9-15-11/h1-7,9H,8,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2124 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -3.09983	SlogP: 3.11457	Reactive groups: 0

Topological Properties
Globularity: 0.0335137	Sterimol/B1: 2.64669	Sterimol/B2: 2.75053	Sterimol/B3: 3.48
Sterimol/B4: 6.37687	Sterimol/L: 14.8748

Surface and Volume Properties
Accessible surface: 488.31	Positive charged surface: 291.982	Negative charged surface: 196.328	Volume: 245.875
Hydrophobic surface: 369.85	Hydrophilic surface: 118.46

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02637481
PUBCHEM-ZINC00184681