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MMsINC code: MMs02235201

Type: Ionized
Formula: C₁₁H₁₉N₂O₄S-

SMILES:

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

InChI:

InChI=1/C11H20N2O4S/c1-7(2)9(11(16)17)13-10(15)8(12-6-14)4-5-18-3/h6-9H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/p-1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2395 kcal/mol

Physical Properties
Molecular Weight: 275.349 g/mol	logS: -2.01265	SlogP: -1.2552	Reactive groups: 0

Topological Properties
Globularity: 0.109478	Sterimol/B1: 2.43925	Sterimol/B2: 2.96762	Sterimol/B3: 5.1075
Sterimol/B4: 7.06499	Sterimol/L: 14.2717

Surface and Volume Properties
Accessible surface: 510.13	Positive charged surface: 307.821	Negative charged surface: 202.309	Volume: 258.625
Hydrophobic surface: 262.664	Hydrophilic surface: 247.466

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:

MMs02235200
NCID-ZINC01576665