MMsINC Database Search


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

MMsINC code: MMs02617324

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

s1cccc1CC1CC(N(C1)C(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C15H21NO4S/c1-15(2,3)20-14(19)16-9-10(8-12(16)13(17)18)7-11-5-4-6-21-11/h4-6,10,12H,7-9H2,1-3H3,(H,17,18)/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5111 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.77439	SlogP: 3.00077	Reactive groups: 0

Topological Properties
Globularity: 0.120414	Sterimol/B1: 2.27963	Sterimol/B2: 4.91645	Sterimol/B3: 5.32609
Sterimol/B4: 6.75903	Sterimol/L: 13.381

Surface and Volume Properties
Accessible surface: 555.186	Positive charged surface: 345.317	Negative charged surface: 209.869	Volume: 293.25
Hydrophobic surface: 407.375	Hydrophilic surface: 147.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02617325
PEPTECH-ZINC04241534