MMsINC Database Search


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MMsINC code: MMs03465276

Type: Neutral
Formula: C₁₇H₂₀ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2CC)cc1C(OC(C)C)=O

InChI:

InChI=1/C17H20ClNO4S/c1-4-14-15(24-8-7-22-14)16(20)19-11-5-6-13(18)12(9-11)17(21)23-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5606 kcal/mol

Physical Properties
Molecular Weight: 369.869 g/mol	logS: -5.36504	SlogP: 4.2287	Reactive groups: 0

Topological Properties
Globularity: 0.118063	Sterimol/B1: 2.24251	Sterimol/B2: 4.96183	Sterimol/B3: 6.08115
Sterimol/B4: 6.55643	Sterimol/L: 15.8657

Surface and Volume Properties
Accessible surface: 620.551	Positive charged surface: 373.399	Negative charged surface: 247.153	Volume: 333.625
Hydrophobic surface: 461.024	Hydrophilic surface: 159.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.