MMsINC Database Search


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

MMsINC code: MMs00482861

Type: Neutral
Formula: C₁₀H₁₈N₂O₅S

SMILES:

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

InChI:

InChI=1/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5955 kcal/mol

Physical Properties
Molecular Weight: 278.329 g/mol	logS: -0.72349	SlogP: -0.499	Reactive groups: 0

Topological Properties
Globularity: 0.0699094	Sterimol/B1: 1.9724	Sterimol/B2: 3.42151	Sterimol/B3: 3.47393
Sterimol/B4: 8.92454	Sterimol/L: 15.1186

Surface and Volume Properties
Accessible surface: 529.41	Positive charged surface: 333.159	Negative charged surface: 196.252	Volume: 248.5
Hydrophobic surface: 222.098	Hydrophilic surface: 307.312

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00482862
BACHEM-ZINC02384789