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MMsINC code: MMs03761512

Type: Neutral
Formula: C₁₀H₂₀N₂O₄S₂

SMILES:

S(CC(NCCNC(C(O)=O)CSC)C(O)=O)C

InChI:

InChI=1/C10H20N2O4S2/c1-17-5-7(9(13)14)11-3-4-12-8(6-18-2)10(15)16/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0217 kcal/mol

Physical Properties
Molecular Weight: 296.412 g/mol	logS: -1.09986	SlogP: -0.202	Reactive groups: 0

Topological Properties
Globularity: 0.0961995	Sterimol/B1: 2.49605	Sterimol/B2: 2.5043	Sterimol/B3: 5.09974
Sterimol/B4: 6.97474	Sterimol/L: 15.3777

Surface and Volume Properties
Accessible surface: 558.405	Positive charged surface: 355.609	Negative charged surface: 202.797	Volume: 269.75
Hydrophobic surface: 303.143	Hydrophilic surface: 255.262

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

MMs03761513
PUBCHEM-ZINC06485368