MMsINC Database Search


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

MMsINC code: MMs02228244

Type: Neutral
Formula: C₉H₁₇NO₂S

SMILES:

S1CC(NC1CCCCC)C(O)=O

InChI:

InChI=1/C9H17NO2S/c1-2-3-4-5-8-10-7(6-13-8)9(11)12/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8463 kcal/mol

Physical Properties
Molecular Weight: 203.306 g/mol	logS: -2.44941	SlogP: 1.6824	Reactive groups: 0

Topological Properties
Globularity: 0.0479929	Sterimol/B1: 2.56629	Sterimol/B2: 3.339	Sterimol/B3: 3.52712
Sterimol/B4: 3.93254	Sterimol/L: 15.3928

Surface and Volume Properties
Accessible surface: 432.457	Positive charged surface: 309.061	Negative charged surface: 123.396	Volume: 201
Hydrophobic surface: 261.579	Hydrophilic surface: 170.878

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

MMs02228245
NCID-ZINC01567149