MMsINC Database Search


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

MMsINC code: MMs01358389

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C17H26N2O5S/c1-5-19(6-2)25(23,24)14-9-7-8-13(11-14)16(20)18-15(17(21)22)10-12(3)4/h7-9,11-12,15H,5-6,10H2,1-4H3,(H,18,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5306 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -3.65425	SlogP: 1.9462	Reactive groups: 0

Topological Properties
Globularity: 0.0649478	Sterimol/B1: 3.25582	Sterimol/B2: 3.30974	Sterimol/B3: 4.54889
Sterimol/B4: 6.73297	Sterimol/L: 17.718

Surface and Volume Properties
Accessible surface: 630.538	Positive charged surface: 379.065	Negative charged surface: 251.473	Volume: 350.375
Hydrophobic surface: 380.427	Hydrophilic surface: 250.111

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

MMs01358390
ENAMINE-ZINC03300697