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MMsINC code: MMs03206570

Type: Neutral
Formula: C₈H₁₅N₃O₅S₂

SMILES:

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

InChI:

InChI=1/C8H15N3O5S2/c9-4(7(14)11-1-6(12)13)2-17-18-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6324 kcal/mol

Physical Properties
Molecular Weight: 297.356 g/mol	logS: -1.23319	SlogP: -1.6922	Reactive groups: 1

Topological Properties
Globularity: 0.0608512	Sterimol/B1: 3.35649	Sterimol/B2: 3.59891	Sterimol/B3: 3.83907
Sterimol/B4: 4.4378	Sterimol/L: 16.5917

Surface and Volume Properties
Accessible surface: 501.986	Positive charged surface: 308.009	Negative charged surface: 193.976	Volume: 240.375
Hydrophobic surface: 126.318	Hydrophilic surface: 375.668

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs03206571
PUBCHEM-ZINC05131698