MMsINC Database Search


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MMsINC code: MMs00024734

Type: Ionized
Formula: C₁₀H₁₁N₂O₅S-

SMILES:

S1C2N(C(=O)C2N)C(C(=O)[O-])=C(C1)COC(=O)C

InChI:

InChI=1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/p-1/t6-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4491 kcal/mol

Physical Properties
Molecular Weight: 271.273 g/mol	logS: -1.77155	SlogP: -2.2041	Reactive groups: 0

Topological Properties
Globularity: 0.0946427	Sterimol/B1: 2.594	Sterimol/B2: 2.68975	Sterimol/B3: 4.67611
Sterimol/B4: 6.13005	Sterimol/L: 13.787

Surface and Volume Properties
Accessible surface: 465.763	Positive charged surface: 211.73	Negative charged surface: 222.365	Volume: 225.125
Hydrophobic surface: 173.054	Hydrophilic surface: 292.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00024733
ALFAAESAR-ZINC04294769