MMsINC Database Search


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MMsINC code: MMs02724758

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₅S

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)NC(=O)C)cc2)cc1

InChI:

InChI=1/C17H17ClN2O5S/c1-11-9-13(18)3-8-16(11)25-10-17(22)19-14-4-6-15(7-5-14)26(23,24)20-12(2)21/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4107 kcal/mol

Physical Properties
Molecular Weight: 396.851 g/mol	logS: -4.75899	SlogP: 2.49072	Reactive groups: 0

Topological Properties
Globularity: 0.0297494	Sterimol/B1: 2.2606	Sterimol/B2: 3.7463	Sterimol/B3: 4.13196
Sterimol/B4: 6.68184	Sterimol/L: 21.0657

Surface and Volume Properties
Accessible surface: 641.125	Positive charged surface: 323.836	Negative charged surface: 317.289	Volume: 334.375
Hydrophobic surface: 483.372	Hydrophilic surface: 157.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.