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MMsINC code: MMs03286633

Type: Ionized
Formula: C₁₃H₁₇N₂O₅S-

SMILES:

S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)C1OCCC1

InChI:

InChI=1/C13H18N2O5S/c1-13(2)8(12(18)19)15-10(17)7(11(15)21-13)14-9(16)6-4-3-5-20-6/h6-8,11H,3-5H2,1-2H3,(H,14,16)(H,18,19)/p-1/t6-,7-,8+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2978 kcal/mol

Physical Properties
Molecular Weight: 313.354 g/mol	logS: -2.60571	SlogP: -1.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0836122	Sterimol/B1: 2.27275	Sterimol/B2: 2.46831	Sterimol/B3: 4.39854
Sterimol/B4: 6.49684	Sterimol/L: 14.8182

Surface and Volume Properties
Accessible surface: 513.884	Positive charged surface: 277.788	Negative charged surface: 205.408	Volume: 272.25
Hydrophobic surface: 286.726	Hydrophilic surface: 227.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03286632
PUBCHEM-ZINC05496964