MMsINC Database Search


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

MMsINC code: MMs02335534

Type: Neutral
Formula: C₇H₁₃NO₂S

SMILES:

S1CC(NC1(C)C)C(OC)=O

InChI:

InChI=1/C7H13NO2S/c1-7(2)8-5(4-11-7)6(9)10-3/h5,8H,4H2,1-3H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9393 kcal/mol

Physical Properties
Molecular Weight: 175.252 g/mol	logS: -1.61675	SlogP: 0.6005	Reactive groups: 0

Topological Properties
Globularity: 0.150981	Sterimol/B1: 2.16176	Sterimol/B2: 3.44142	Sterimol/B3: 3.77019
Sterimol/B4: 4.38091	Sterimol/L: 11.8586

Surface and Volume Properties
Accessible surface: 371.105	Positive charged surface: 264.13	Negative charged surface: 106.975	Volume: 167.875
Hydrophobic surface: 242.788	Hydrophilic surface: 128.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.