MMsINC Database Search


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MMsINC code: MMs03120933

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1C1SCC(N1C(=O)COC)C(=O)NCCOC

InChI:

InChI=1/C16H21ClN2O4S/c1-22-8-7-18-15(21)13-10-24-16(19(13)14(20)9-23-2)11-5-3-4-6-12(11)17/h3-6,13,16H,7-10H2,1-2H3,(H,18,21)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9869 kcal/mol

Physical Properties
Molecular Weight: 372.873 g/mol	logS: -3.63861	SlogP: 1.7871	Reactive groups: 0

Topological Properties
Globularity: 0.211528	Sterimol/B1: 3.98807	Sterimol/B2: 4.68297	Sterimol/B3: 6.00933
Sterimol/B4: 6.22826	Sterimol/L: 14.5386

Surface and Volume Properties
Accessible surface: 609.33	Positive charged surface: 426.758	Negative charged surface: 182.573	Volume: 332.75
Hydrophobic surface: 512.35	Hydrophilic surface: 96.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.