MMsINC Database Search


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

MMsINC code: MMs00127375

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

S1(=O)(=O)N(CC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C11H13NO3S/c1-8(2)7-12-11(13)9-5-3-4-6-10(9)16(12,14)15/h3-6,8H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5421 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.55722	SlogP: 1.4871	Reactive groups: 0

Topological Properties
Globularity: 0.0697296	Sterimol/B1: 2.95051	Sterimol/B2: 3.29886	Sterimol/B3: 4.11528
Sterimol/B4: 4.23284	Sterimol/L: 13.0718

Surface and Volume Properties
Accessible surface: 416.573	Positive charged surface: 225.509	Negative charged surface: 191.063	Volume: 214.25
Hydrophobic surface: 288.796	Hydrophilic surface: 127.777

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.