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MMsINC code: MMs00482416

Type: Neutral
Formula: C₁₀H₂₀N₂O₃S₂

SMILES:

S(CCC(N)C(=O)NC(CCSC)C(O)=O)C

InChI:

InChI=1/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.373 kcal/mol

Physical Properties
Molecular Weight: 280.413 g/mol	logS: -1.83761	SlogP: 0.3893	Reactive groups: 0

Topological Properties
Globularity: 0.104819	Sterimol/B1: 2.14098	Sterimol/B2: 3.98761	Sterimol/B3: 5.56651
Sterimol/B4: 6.87137	Sterimol/L: 15.8807

Surface and Volume Properties
Accessible surface: 540.747	Positive charged surface: 338.296	Negative charged surface: 202.452	Volume: 259.375
Hydrophobic surface: 295.571	Hydrophilic surface: 245.176

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.