MMsINC Database Search


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MMsINC code: MMs03482131

Type: Neutral
Formula: C₁₁H₁₁NO₄S

SMILES:

S(OC)(=O)(=O)c1cc(O)c2c(cc(N)cc2)c1

InChI:

InChI=1/C11H11NO4S/c1-16-17(14,15)9-5-7-4-8(12)2-3-10(7)11(13)6-9/h2-6,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.305 kcal/mol

Physical Properties
Molecular Weight: 253.278 g/mol	logS: -3.01694	SlogP: 1.4627	Reactive groups: 0

Topological Properties
Globularity: 0.0633911	Sterimol/B1: 2.44441	Sterimol/B2: 3.91717	Sterimol/B3: 4.44259
Sterimol/B4: 5.0939	Sterimol/L: 13.0295

Surface and Volume Properties
Accessible surface: 429.45	Positive charged surface: 246.037	Negative charged surface: 172.635	Volume: 211.375
Hydrophobic surface: 245.992	Hydrophilic surface: 183.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.