MMsINC Database Search


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MMsINC code: MMs00271975

Type: Neutral
Formula: C₁₀H₁₀N₂O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C10H10N2O4S3/c11-18(13,14)9-5-3-8(4-6-9)12-19(15,16)10-2-1-7-17-10/h1-7,12H,(H2,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7089 kcal/mol

Physical Properties
Molecular Weight: 318.398 g/mol	logS: -3.23834	SlogP: 1.1963	Reactive groups: 0

Topological Properties
Globularity: 0.116412	Sterimol/B1: 2.36976	Sterimol/B2: 2.93422	Sterimol/B3: 4.19073
Sterimol/B4: 6.48757	Sterimol/L: 13.6267

Surface and Volume Properties
Accessible surface: 476.684	Positive charged surface: 206.087	Negative charged surface: 270.597	Volume: 242.25
Hydrophobic surface: 259.118	Hydrophilic surface: 217.566

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

MMs00271976
ASINEX-ZINC02464708