MMsINC Database Search


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

MMsINC code: MMs03612676

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)NC1CCCCC1O)c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O4S/c1-10-6-8-11(9-7-10)21(19,20)16-14(18)15-12-4-2-3-5-13(12)17/h6-9,12-13,17H,2-5H2,1H3,(H2,15,16,18)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.8292 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.87858	SlogP: 1.28642	Reactive groups: 0

Topological Properties
Globularity: 0.115093	Sterimol/B1: 2.3008	Sterimol/B2: 3.60941	Sterimol/B3: 4.37938
Sterimol/B4: 7.76086	Sterimol/L: 15.0488

Surface and Volume Properties
Accessible surface: 544.362	Positive charged surface: 342.744	Negative charged surface: 201.618	Volume: 282
Hydrophobic surface: 386.123	Hydrophilic surface: 158.239

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.