MMsINC Database Search


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MMsINC code: MMs02372806

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5576 kcal/mol

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

Topological Properties
Globularity: 0.0674982	Sterimol/B1: 2.1335	Sterimol/B2: 2.67371	Sterimol/B3: 3.82962
Sterimol/B4: 7.68562	Sterimol/L: 15.126

Surface and Volume Properties
Accessible surface: 503.176	Positive charged surface: 262.752	Negative charged surface: 240.425	Volume: 241.875
Hydrophobic surface: 180.51	Hydrophilic surface: 322.666

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.