MMsINC Database Search


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

MMsINC code: MMs02864646

Type: Neutral
Formula: C₇H₁₅NO₂S

SMILES:

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

InChI:

InChI=1/C7H15NO2S/c1-8(2)6(7(9)10)4-5-11-3/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0014 kcal/mol

Physical Properties
Molecular Weight: 177.268 g/mol	logS: -0.67792	SlogP: 0.7543	Reactive groups: 0

Topological Properties
Globularity: 0.188089	Sterimol/B1: 2.52041	Sterimol/B2: 2.5524	Sterimol/B3: 4.43213
Sterimol/B4: 5.77277	Sterimol/L: 11.5019

Surface and Volume Properties
Accessible surface: 376.784	Positive charged surface: 261.874	Negative charged surface: 114.91	Volume: 175
Hydrophobic surface: 245.393	Hydrophilic surface: 131.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.