MMsINC Database Search


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

MMsINC code: MMs03319150

Type: Ionized
Formula: C₁₃H₁₇N₂O₄S-

SMILES:

S(CCNC(=O)C)C=1CC2N(C(=O)C2CC)C=1C(=O)[O-]

InChI:

InChI=1/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0154 kcal/mol

Physical Properties
Molecular Weight: 297.355 g/mol	logS: -2.50065	SlogP: -0.5421	Reactive groups: 0

Topological Properties
Globularity: 0.0522055	Sterimol/B1: 2.4671	Sterimol/B2: 3.42141	Sterimol/B3: 4.2739
Sterimol/B4: 5.30062	Sterimol/L: 16.0309

Surface and Volume Properties
Accessible surface: 515.628	Positive charged surface: 287.571	Negative charged surface: 198.901	Volume: 267.625
Hydrophobic surface: 321.729	Hydrophilic surface: 193.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03319149
PUBCHEM-ZINC05599152