MMsINC Database Search


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MMsINC code: MMs02372804

Type: Neutral
Formula: C₉H₁₄N₂O₄S₂

SMILES:

S(SCC(N)C(O)=O)CC(NCC#C)C(O)=O

InChI:

InChI=1/C9H14N2O4S2/c1-2-3-11-7(9(14)15)5-17-16-4-6(10)8(12)13/h1,6-7,11H,3-5,10H2,(H,12,13)(H,14,15)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4766 kcal/mol

Physical Properties
Molecular Weight: 278.353 g/mol	logS: -2.05485	SlogP: -0.544292	Reactive groups: 1

Topological Properties
Globularity: 0.0731657	Sterimol/B1: 2.21903	Sterimol/B2: 3.42007	Sterimol/B3: 3.44091
Sterimol/B4: 7.84763	Sterimol/L: 15.4941

Surface and Volume Properties
Accessible surface: 500.212	Positive charged surface: 270.042	Negative charged surface: 230.169	Volume: 241.125
Hydrophobic surface: 189.903	Hydrophilic surface: 310.309

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.