MMsINC Database Search


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

MMsINC code: MMs00104534

Type: Neutral
Formula: C₁₀H₁₃NO₂S

SMILES:

S(C(C(O)=O)C)CCc1ncccc1

InChI:

InChI=1/C10H13NO2S/c1-8(10(12)13)14-7-5-9-4-2-3-6-11-9/h2-4,6,8H,5,7H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1919 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -1.62962	SlogP: 1.83037	Reactive groups: 0

Topological Properties
Globularity: 0.0442554	Sterimol/B1: 2.62422	Sterimol/B2: 3.02428	Sterimol/B3: 3.21741
Sterimol/B4: 5.15588	Sterimol/L: 14.5612

Surface and Volume Properties
Accessible surface: 434.511	Positive charged surface: 274.045	Negative charged surface: 160.466	Volume: 202
Hydrophobic surface: 289.358	Hydrophilic surface: 145.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00104535
ASINEX-ZINC00271007