MMsINC Database Search


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MMsINC code: MMs03779779

Type: Neutral
Formula: C₁₀H₁₄N₂O₅S

SMILES:

S1C(CO)C(OC1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C10H14N2O5S/c1-5-2-12(9(16)11-8(5)15)10-17-6(3-13)7(4-14)18-10/h2,6-7,10,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5354 kcal/mol

Physical Properties
Molecular Weight: 274.297 g/mol	logS: -0.63878	SlogP: -0.7892	Reactive groups: 0

Topological Properties
Globularity: 0.12426	Sterimol/B1: 3.35119	Sterimol/B2: 3.48573	Sterimol/B3: 4.38178
Sterimol/B4: 5.23596	Sterimol/L: 12.9075

Surface and Volume Properties
Accessible surface: 457.365	Positive charged surface: 311.229	Negative charged surface: 146.136	Volume: 230.25
Hydrophobic surface: 224.715	Hydrophilic surface: 232.65

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.