MMsINC Database Search


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MMsINC code: MMs02601679

Type: Neutral
Formula: C₁₆H₁₄ClNO₂S

SMILES:

Clc1ccc(NC(=O)CSCC(=O)c2ccccc2)cc1

InChI:

InChI=1/C16H14ClNO2S/c17-13-6-8-14(9-7-13)18-16(20)11-21-10-15(19)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4255 kcal/mol

Physical Properties
Molecular Weight: 319.812 g/mol	logS: -5.41239	SlogP: 3.8946	Reactive groups: 0

Topological Properties
Globularity: 0.00932062	Sterimol/B1: 2.64027	Sterimol/B2: 2.68134	Sterimol/B3: 3.44101
Sterimol/B4: 4.27327	Sterimol/L: 20.4524

Surface and Volume Properties
Accessible surface: 571.347	Positive charged surface: 280.634	Negative charged surface: 290.713	Volume: 290.5
Hydrophobic surface: 462.265	Hydrophilic surface: 109.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.