MMsINC Database Search


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MMsINC code: MMs02152350

Type: Neutral
Formula: C₁₉H₁₆ClNO₄S₃

SMILES:

Clc1ccc(S(=O)(=O)c2csc(C(=O)N(S(=O)C)c3ccccc3)c2C)cc1

InChI:

InChI=1/C19H16ClNO4S3/c1-13-17(28(24,25)16-10-8-14(20)9-11-16)12-26-18(13)19(22)21(27(2)23)15-6-4-3-5-7-15/h3-12H,1-2H3/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.219 kcal/mol

Physical Properties
Molecular Weight: 453.991 g/mol	logS: -6.28743	SlogP: 4.48302	Reactive groups: 0

Topological Properties
Globularity: 0.100524	Sterimol/B1: 2.55356	Sterimol/B2: 5.16443	Sterimol/B3: 5.40822
Sterimol/B4: 6.02575	Sterimol/L: 16.5936

Surface and Volume Properties
Accessible surface: 629.301	Positive charged surface: 262.069	Negative charged surface: 367.232	Volume: 370.875
Hydrophobic surface: 517.134	Hydrophilic surface: 112.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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.