MMsINC Database Search


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

MMsINC code: MMs00263607

Type: Ionized
Formula: C₆H₁₁N₂O₃S-

SMILES:

S(CCC(NC(=O)N)C(=O)[O-])C

InChI:

InChI=1/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.18183 kcal/mol

Physical Properties
Molecular Weight: 191.231 g/mol	logS: -1.16026	SlogP: -1.4737	Reactive groups: 0

Topological Properties
Globularity: 0.0959637	Sterimol/B1: 2.80412	Sterimol/B2: 3.20242	Sterimol/B3: 4.41068
Sterimol/B4: 5.39339	Sterimol/L: 11.2507

Surface and Volume Properties
Accessible surface: 383.24	Positive charged surface: 213.761	Negative charged surface: 169.48	Volume: 170
Hydrophobic surface: 143.16	Hydrophilic surface: 240.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00263606
ASINEX-ZINC02087308