MMsINC Database Search


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

MMsINC code: MMs02092683

Type: Neutral
Formula: C₁₄H₂₁NO₄S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H21NO4S/c1-10(2)9-13(14(16)19-4)15-20(17,18)12-7-5-11(3)6-8-12/h5-8,10,13,15H,9H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0796 kcal/mol

Physical Properties
Molecular Weight: 299.391 g/mol	logS: -3.66437	SlogP: 1.86102	Reactive groups: 0

Topological Properties
Globularity: 0.200804	Sterimol/B1: 2.55469	Sterimol/B2: 4.30698	Sterimol/B3: 5.88353
Sterimol/B4: 6.1549	Sterimol/L: 14.2938

Surface and Volume Properties
Accessible surface: 518.623	Positive charged surface: 338.407	Negative charged surface: 180.217	Volume: 283.5
Hydrophobic surface: 384.583	Hydrophilic surface: 134.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.