MMsINC Database Search


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MMsINC code: MMs03382794

Type: Neutral
Formula: C₁₃H₈ClNO₅S₂

SMILES:

Clc1ccc(S(=O)(=O)N2S(=O)(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C13H8ClNO5S2/c14-9-5-7-10(8-6-9)21(17,18)15-13(16)11-3-1-2-4-12(11)22(15,19)20/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.21221 kcal/mol

Physical Properties
Molecular Weight: 357.794 g/mol	logS: -4.60771	SlogP: 1.8734	Reactive groups: 0

Topological Properties
Globularity: 0.138517	Sterimol/B1: 3.0334	Sterimol/B2: 3.86697	Sterimol/B3: 5.09298
Sterimol/B4: 5.19683	Sterimol/L: 14.6012

Surface and Volume Properties
Accessible surface: 503.595	Positive charged surface: 172.971	Negative charged surface: 330.624	Volume: 265.25
Hydrophobic surface: 360.423	Hydrophilic surface: 143.172

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.