MMsINC Database Search


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MMsINC code: MMs03303400

Type: Neutral
Formula: C₁₄H₁₁NO₅S₂

SMILES:

S(=O)(=O)(N1S(=O)(=O)c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C14H11NO5S2/c1-10-6-8-11(9-7-10)21(17,18)15-14(16)12-4-2-3-5-13(12)22(15,19)20/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.861 kcal/mol

Physical Properties
Molecular Weight: 337.376 g/mol	logS: -4.34734	SlogP: 1.52842	Reactive groups: 0

Topological Properties
Globularity: 0.1439	Sterimol/B1: 2.33691	Sterimol/B2: 3.37353	Sterimol/B3: 5.08348
Sterimol/B4: 6.44003	Sterimol/L: 14.8656

Surface and Volume Properties
Accessible surface: 503.273	Positive charged surface: 220.36	Negative charged surface: 282.913	Volume: 266.375
Hydrophobic surface: 361.654	Hydrophilic surface: 141.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.