MMsINC Database Search


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MMsINC code: MMs01513395

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₅S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C21H17ClN2O5S/c1-29-21(26)15-7-4-8-16(12-15)23-20(25)14-6-5-9-17(13-14)30(27,28)24-19-11-3-2-10-18(19)22/h2-13,24H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7404 kcal/mol

Physical Properties
Molecular Weight: 444.895 g/mol	logS: -6.13273	SlogP: 4.1797	Reactive groups: 0

Topological Properties
Globularity: 0.0651803	Sterimol/B1: 2.71916	Sterimol/B2: 4.13536	Sterimol/B3: 4.68223
Sterimol/B4: 8.52248	Sterimol/L: 16.4402

Surface and Volume Properties
Accessible surface: 669.396	Positive charged surface: 345.46	Negative charged surface: 323.936	Volume: 379.5
Hydrophobic surface: 522.964	Hydrophilic surface: 146.432

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.