MMsINC Database Search


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

MMsINC code: MMs02263421

Type: Neutral
Formula: C₁₀H₁₃NO₃S

SMILES:

S(=O)(=O)(NC(=O)C(C)C)c1ccccc1

InChI:

InChI=1/C10H13NO3S/c1-8(2)10(12)11-15(13,14)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.69993 kcal/mol

Physical Properties
Molecular Weight: 227.284 g/mol	logS: -2.22096	SlogP: 1.1475	Reactive groups: 0

Topological Properties
Globularity: 0.206447	Sterimol/B1: 1.98175	Sterimol/B2: 4.38794	Sterimol/B3: 4.44016
Sterimol/B4: 6.01583	Sterimol/L: 11.5193

Surface and Volume Properties
Accessible surface: 420.074	Positive charged surface: 228.563	Negative charged surface: 191.511	Volume: 205.375
Hydrophobic surface: 287.348	Hydrophilic surface: 132.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.