MMsINC Database Search


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MMsINC code: MMs01314218

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₄S₂

SMILES:

Clc1cc(NS(=O)(=O)c2cc3nc(SCC(=O)N)oc3cc2)ccc1

InChI:

InChI=1/C15H12ClN3O4S2/c16-9-2-1-3-10(6-9)19-25(21,22)11-4-5-13-12(7-11)18-15(23-13)24-8-14(17)20/h1-7,19H,8H2,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7519 kcal/mol

Physical Properties
Molecular Weight: 397.863 g/mol	logS: -6.31272	SlogP: 2.8594	Reactive groups: 0

Topological Properties
Globularity: 0.0812184	Sterimol/B1: 2.52099	Sterimol/B2: 3.10569	Sterimol/B3: 5.82928
Sterimol/B4: 7.53111	Sterimol/L: 16.9642

Surface and Volume Properties
Accessible surface: 595.303	Positive charged surface: 276.431	Negative charged surface: 318.871	Volume: 313.625
Hydrophobic surface: 325.18	Hydrophilic surface: 270.123

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.