MMsINC Database Search


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

MMsINC code: MMs03444190

Type: Ionized
Formula: C₉H₁₇N₂O₃S-

SMILES:

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

InChI:

InChI=1/C9H18N2O3S/c1-3-15-5-4-7(10)8(12)11-6(2)9(13)14/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/p-1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5019 kcal/mol

Physical Properties
Molecular Weight: 233.312 g/mol	logS: -1.55883	SlogP: -1.2885	Reactive groups: 0

Topological Properties
Globularity: 0.0729648	Sterimol/B1: 2.551	Sterimol/B2: 3.22005	Sterimol/B3: 4.29089
Sterimol/B4: 5.9368	Sterimol/L: 15.8315

Surface and Volume Properties
Accessible surface: 475.804	Positive charged surface: 294.209	Negative charged surface: 181.595	Volume: 220.625
Hydrophobic surface: 229.295	Hydrophilic surface: 246.509

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

Parent related molecule:

MMs03444189
PUBCHEM-ZINC05921842