MMsINC Database Search


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MMsINC code: MMs03427965

Type: Neutral
Formula: C₁₁H₁₄N₂O₅S

SMILES:

S1C(CO)C(O)CC1N1C=C(C(=O)C)C(=O)NC1=O

InChI:

InChI=1/C11H14N2O5S/c1-5(15)6-3-13(11(18)12-10(6)17)9-2-7(16)8(4-14)19-9/h3,7-9,14,16H,2,4H2,1H3,(H,12,17,18)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4116 kcal/mol

Physical Properties
Molecular Weight: 286.308 g/mol	logS: -1.4735	SlogP: -0.8041	Reactive groups: 1

Topological Properties
Globularity: 0.0872465	Sterimol/B1: 3.5506	Sterimol/B2: 3.70505	Sterimol/B3: 3.85115
Sterimol/B4: 4.06943	Sterimol/L: 14.522

Surface and Volume Properties
Accessible surface: 466.502	Positive charged surface: 302.444	Negative charged surface: 164.058	Volume: 237.25
Hydrophobic surface: 223.563	Hydrophilic surface: 242.939

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules: no related molecules available.