MMsINC Database Search


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MMsINC code: MMs01275448

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)c1cc(NS(=O)(=O)c2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C22H21ClN2O4S/c1-2-29-20-10-12-21(13-11-20)30(27,28)25-19-5-3-4-17(14-19)22(26)24-15-16-6-8-18(23)9-7-16/h3-14,25H,2,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9099 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -6.07263	SlogP: 4.7359	Reactive groups: 0

Topological Properties
Globularity: 0.0811138	Sterimol/B1: 2.18831	Sterimol/B2: 4.07899	Sterimol/B3: 4.56501
Sterimol/B4: 10.5796	Sterimol/L: 18.0613

Surface and Volume Properties
Accessible surface: 725.916	Positive charged surface: 376.673	Negative charged surface: 349.243	Volume: 397.25
Hydrophobic surface: 568.564	Hydrophilic surface: 157.352

Pharmacophoric Properties
Hydrogen bond donors: 2	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.