MMsINC Database Search


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MMsINC code: MMs03464633

Type: Neutral
Formula: C₁₈H₂₀ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2C)cc1C(OCC1CCC1)=O

InChI:

InChI=1/C18H20ClNO4S/c1-11-16(25-8-7-23-11)17(21)20-13-5-6-15(19)14(9-13)18(22)24-10-12-3-2-4-12/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.125 kcal/mol

Physical Properties
Molecular Weight: 381.88 g/mol	logS: -5.65278	SlogP: 4.2303	Reactive groups: 0

Topological Properties
Globularity: 0.0550571	Sterimol/B1: 2.32479	Sterimol/B2: 3.53477	Sterimol/B3: 5.2828
Sterimol/B4: 8.90153	Sterimol/L: 16.058

Surface and Volume Properties
Accessible surface: 632.858	Positive charged surface: 277.211	Negative charged surface: 189.683	Volume: 339.125
Hydrophobic surface: 540.539	Hydrophilic surface: 92.319

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.