MMsINC Database Search


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MMsINC code: MMs00963941

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃S₃

SMILES:

Clc1cc(NC(=O)C(NS(=O)(=O)c2sccc2)CCSC)ccc1C

InChI:

InChI=1/C16H19ClN2O3S3/c1-11-5-6-12(10-13(11)17)18-16(20)14(7-9-23-2)19-25(21,22)15-4-3-8-24-15/h3-6,8,10,14,19H,7,9H2,1-2H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5692 kcal/mol

Physical Properties
Molecular Weight: 418.99 g/mol	logS: -5.27271	SlogP: 3.74862	Reactive groups: 0

Topological Properties
Globularity: 0.062539	Sterimol/B1: 3.41549	Sterimol/B2: 4.25774	Sterimol/B3: 4.67082
Sterimol/B4: 8.11629	Sterimol/L: 16.4096

Surface and Volume Properties
Accessible surface: 649.761	Positive charged surface: 299.991	Negative charged surface: 349.77	Volume: 354.875
Hydrophobic surface: 511.914	Hydrophilic surface: 137.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.