MMsINC Database Search


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

MMsINC code: MMs03225226

Type: Ionized
Formula: C₈H₁₂NO₂S-

SMILES:

S1CC(NC12CCCC2)C(=O)[O-]

InChI:

InChI=1/C8H13NO2S/c10-7(11)6-5-12-8(9-6)3-1-2-4-8/h6,9H,1-5H2,(H,10,11)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8498 kcal/mol

Physical Properties
Molecular Weight: 186.255 g/mol	logS: -1.76637	SlogP: -0.2884	Reactive groups: 0

Topological Properties
Globularity: 0.220206	Sterimol/B1: 2.86013	Sterimol/B2: 3.37942	Sterimol/B3: 3.86718
Sterimol/B4: 4.97804	Sterimol/L: 10.7586

Surface and Volume Properties
Accessible surface: 361.866	Positive charged surface: 221.29	Negative charged surface: 140.576	Volume: 170.75
Hydrophobic surface: 224.525	Hydrophilic surface: 137.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03225225
PUBCHEM-ZINC05224061