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MMsINC code: MMs03082645

Type: Neutral
Formula: C₁₂H₂₀N₄O₇S₂

SMILES:

S(N=O)C(C(NC(OC)=O)C(=O)NC(C(SN=O)(C)C)C(O)=O)(C)C

InChI:

InChI=1/C12H20N4O7S2/c1-11(2,24-15-21)6(14-10(20)23-5)8(17)13-7(9(18)19)12(3,4)25-16-22/h6-7H,1-5H3,(H,13,17)(H,14,20)(H,18,19)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4598 kcal/mol

Physical Properties
Molecular Weight: 396.445 g/mol	logS: -4.37962	SlogP: 1.6668	Reactive groups: 0

Topological Properties
Globularity: 0.143957	Sterimol/B1: 2.50752	Sterimol/B2: 2.92007	Sterimol/B3: 6.04728
Sterimol/B4: 6.74225	Sterimol/L: 16.7495

Surface and Volume Properties
Accessible surface: 565.456	Positive charged surface: 297.424	Negative charged surface: 268.032	Volume: 324.125
Hydrophobic surface: 378.978	Hydrophilic surface: 186.478

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03082646
PUBCHEM-ZINC03874898