MMsINC Database Search


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MMsINC code: MMs00900885

Type: Neutral
Formula: C₁₈H₂₀ClNO₄S

SMILES:

Clc1ccccc1CS(=O)(=O)CCC(=O)NCc1ccccc1OC

InChI:

InChI=1/C18H20ClNO4S/c1-24-17-9-5-3-6-14(17)12-20-18(21)10-11-25(22,23)13-15-7-2-4-8-16(15)19/h2-9H,10-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3595 kcal/mol

Physical Properties
Molecular Weight: 381.88 g/mol	logS: -4.07667	SlogP: 3.5027	Reactive groups: 0

Topological Properties
Globularity: 0.0373882	Sterimol/B1: 2.31787	Sterimol/B2: 3.32988	Sterimol/B3: 3.75508
Sterimol/B4: 7.21667	Sterimol/L: 19.7695

Surface and Volume Properties
Accessible surface: 653.093	Positive charged surface: 386.533	Negative charged surface: 266.56	Volume: 342.875
Hydrophobic surface: 552.934	Hydrophilic surface: 100.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.