MMsINC Database Search


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

MMsINC code: MMs03318869

Type: Neutral
Formula: C₁₀H₁₃NO₅S₂

SMILES:

S(=O)(=O)(Nc1cc(O)ccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C10H13NO5S2/c12-9-3-1-2-8(6-9)11-18(15,16)10-4-5-17(13,14)7-10/h1-3,6,10-12H,4-5,7H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6495 kcal/mol

Physical Properties
Molecular Weight: 291.348 g/mol	logS: -1.32269	SlogP: 0.321	Reactive groups: 0

Topological Properties
Globularity: 0.220397	Sterimol/B1: 2.54958	Sterimol/B2: 4.63636	Sterimol/B3: 4.96719
Sterimol/B4: 5.28415	Sterimol/L: 11.3446

Surface and Volume Properties
Accessible surface: 442.131	Positive charged surface: 225.517	Negative charged surface: 216.614	Volume: 227.625
Hydrophobic surface: 235.138	Hydrophilic surface: 206.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.