MMsINC Database Search


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

MMsINC code: MMs00832013

Type: Neutral
Formula: C₁₅H₂₁NO₅S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H21NO5S/c1-21-13-6-8-14(9-7-13)22(19,20)16-10-11-2-4-12(5-3-11)15(17)18/h6-9,11-12,16H,2-5,10H2,1H3,(H,17,18)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2778 kcal/mol

Physical Properties
Molecular Weight: 327.401 g/mol	logS: -2.05781	SlogP: 1.8645	Reactive groups: 0

Topological Properties
Globularity: 0.126564	Sterimol/B1: 2.59204	Sterimol/B2: 3.65108	Sterimol/B3: 4.36073
Sterimol/B4: 7.85195	Sterimol/L: 14.9261

Surface and Volume Properties
Accessible surface: 554.895	Positive charged surface: 363.321	Negative charged surface: 191.574	Volume: 295.375
Hydrophobic surface: 389.955	Hydrophilic surface: 164.94

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00832014
CHEMDIV-ZINC00091180