MMsINC Database Search


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MMsINC code: MMs01501418

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₅S

SMILES:

Clc1ccc(OC(C(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)C)cc1

InChI:

InChI=1/C21H25ClN2O5S/c1-3-28-18-8-10-20(11-9-18)30(26,27)24-14-12-23(13-15-24)21(25)16(2)29-19-6-4-17(22)5-7-19/h4-11,16H,3,12-15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.184 kcal/mol

Physical Properties
Molecular Weight: 452.959 g/mol	logS: -4.79767	SlogP: 3.0391	Reactive groups: 0

Topological Properties
Globularity: 0.0683505	Sterimol/B1: 3.41787	Sterimol/B2: 4.08534	Sterimol/B3: 4.54259
Sterimol/B4: 8.8005	Sterimol/L: 19.1147

Surface and Volume Properties
Accessible surface: 725.973	Positive charged surface: 408.287	Negative charged surface: 317.687	Volume: 404.75
Hydrophobic surface: 586.487	Hydrophilic surface: 139.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.