MMsINC Database Search


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MMsINC code: MMs02825664

Type: Neutral
Formula: C₈H₁₀N₂O₄S

SMILES:

S(=O)(=O)(NC(OC)=O)c1ccc(N)cc1

InChI:

InChI=1/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.792 kcal/mol

Physical Properties
Molecular Weight: 230.244 g/mol	logS: -1.60776	SlogP: 0.3135	Reactive groups: 0

Topological Properties
Globularity: 0.123864	Sterimol/B1: 2.20187	Sterimol/B2: 2.4949	Sterimol/B3: 4.49776
Sterimol/B4: 6.65882	Sterimol/L: 12.1903

Surface and Volume Properties
Accessible surface: 407.046	Positive charged surface: 255.324	Negative charged surface: 151.722	Volume: 186.125
Hydrophobic surface: 222.935	Hydrophilic surface: 184.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.