MMsINC Database Search


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

MMsINC code: MMs01424842

Type: Neutral
Formula: C₁₅H₂₁NO₅S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(OCC(=O)NC(CCC)C)=O

InChI:

InChI=1/C15H21NO5S/c1-4-6-11(2)16-14(17)10-21-15(18)12-7-5-8-13(9-12)22(3,19)20/h5,7-9,11H,4,6,10H2,1-3H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.053 kcal/mol

Physical Properties
Molecular Weight: 327.401 g/mol	logS: -3.45128	SlogP: 1.5517	Reactive groups: 0

Topological Properties
Globularity: 0.0483209	Sterimol/B1: 2.48005	Sterimol/B2: 2.79616	Sterimol/B3: 4.56167
Sterimol/B4: 5.99506	Sterimol/L: 18.95

Surface and Volume Properties
Accessible surface: 601.573	Positive charged surface: 358.842	Negative charged surface: 242.731	Volume: 303.5
Hydrophobic surface: 414.326	Hydrophilic surface: 187.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.