MMsINC Database Search


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MMsINC code: MMs02560639

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₃S₃

SMILES:

Clc1ccc(cc1)\C=C\1/SC(=S)N(NS(=O)(=O)c2ccccc2)C/1=O

InChI:

InChI=1/C16H11ClN2O3S3/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-4-2-1-3-5-13/h1-10,18H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.05 kcal/mol

Physical Properties
Molecular Weight: 410.926 g/mol	logS: -6.99912	SlogP: 3.4347	Reactive groups: 0

Topological Properties
Globularity: 0.096922	Sterimol/B1: 2.93459	Sterimol/B2: 4.28832	Sterimol/B3: 5.28617
Sterimol/B4: 5.34514	Sterimol/L: 16.4069

Surface and Volume Properties
Accessible surface: 566.679	Positive charged surface: 219.378	Negative charged surface: 347.301	Volume: 327.625
Hydrophobic surface: 383.022	Hydrophilic surface: 183.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.