MMsINC Database Search


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

MMsINC code: MMs01854876

Type: Neutral
Formula: C₁₂H₂₂N₂O₃S

SMILES:

S(CCC(NC(=O)N1CCCCC1C)C(O)=O)C

InChI:

InChI=1/C12H22N2O3S/c1-9-5-3-4-7-14(9)12(17)13-10(11(15)16)6-8-18-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.632 kcal/mol

Physical Properties
Molecular Weight: 274.385 g/mol	logS: -1.76919	SlogP: 1.7767	Reactive groups: 0

Topological Properties
Globularity: 0.143339	Sterimol/B1: 2.25228	Sterimol/B2: 4.74807	Sterimol/B3: 5.48159
Sterimol/B4: 5.8358	Sterimol/L: 13.8559

Surface and Volume Properties
Accessible surface: 519.454	Positive charged surface: 357.707	Negative charged surface: 161.748	Volume: 264.5
Hydrophobic surface: 357.986	Hydrophilic surface: 161.468

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01854877
IBS-ZINC02409967