MMsINC Database Search


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MMsINC code: MMs00963925

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃S₃

SMILES:

Clc1cccc(NC(=O)C(NS(=O)(=O)c2sccc2)CCSC)c1C

InChI:

InChI=1/C16H19ClN2O3S3/c1-11-12(17)5-3-6-13(11)18-16(20)14(8-10-23-2)19-25(21,22)15-7-4-9-24-15/h3-7,9,14,19H,8,10H2,1-2H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0527 kcal/mol

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

Topological Properties
Globularity: 0.0852068	Sterimol/B1: 3.79223	Sterimol/B2: 3.97455	Sterimol/B3: 4.71425
Sterimol/B4: 7.14083	Sterimol/L: 16.5599

Surface and Volume Properties
Accessible surface: 631.773	Positive charged surface: 279.744	Negative charged surface: 352.028	Volume: 356.5
Hydrophobic surface: 491.132	Hydrophilic surface: 140.641

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.