MMsINC Database Search


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

MMsINC code: MMs02312275

Type: Neutral
Formula: C₁₁H₁₀N₂O₃S

SMILES:

S1(=O)(=O)N(CCCC#N)C(=O)c2c1cccc2

InChI:

InChI=1/C11H10N2O3S/c12-7-3-4-8-13-11(14)9-5-1-2-6-10(9)17(13,15)16/h1-2,5-6H,3-4,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0219 kcal/mol

Physical Properties
Molecular Weight: 250.278 g/mol	logS: -2.28753	SlogP: 1.13488	Reactive groups: 0

Topological Properties
Globularity: 0.0716822	Sterimol/B1: 2.99265	Sterimol/B2: 3.50318	Sterimol/B3: 3.82547
Sterimol/B4: 5.19152	Sterimol/L: 14.3139

Surface and Volume Properties
Accessible surface: 447.154	Positive charged surface: 229.032	Negative charged surface: 218.122	Volume: 214.75
Hydrophobic surface: 262.766	Hydrophilic surface: 184.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.