MMsINC Database Search


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MMsINC code: MMs01279401

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₅S₂

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc2nc(SCC(O)=O)oc2cc1

InChI:

InChI=1/C15H11ClN2O5S2/c16-10-3-1-2-4-11(10)18-25(21,22)9-5-6-13-12(7-9)17-15(23-13)24-8-14(19)20/h1-7,18H,8H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8847 kcal/mol

Physical Properties
Molecular Weight: 398.847 g/mol	logS: -6.03	SlogP: 3.4587	Reactive groups: 0

Topological Properties
Globularity: 0.0871943	Sterimol/B1: 2.98123	Sterimol/B2: 3.25849	Sterimol/B3: 5.92069
Sterimol/B4: 7.52888	Sterimol/L: 16.0061

Surface and Volume Properties
Accessible surface: 586.17	Positive charged surface: 261.564	Negative charged surface: 324.606	Volume: 310.25
Hydrophobic surface: 328.285	Hydrophilic surface: 257.885

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01279402
ENAMINE-ZINC02656617