MMsINC Database Search


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MMsINC code: MMs01367377

Type: Neutral
Formula: C₂₅H₂₆ClN₃O₃S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(cc2)C(=O)N2CCN(CC2)c2cccc(C)c2C)cc1

InChI:

InChI=1/C25H26ClN3O3S/c1-18-4-3-5-24(19(18)2)28-14-16-29(17-15-28)25(30)20-6-12-23(13-7-20)33(31,32)27-22-10-8-21(26)9-11-22/h3-13,27H,14-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.383 kcal/mol

Physical Properties
Molecular Weight: 484.02 g/mol	logS: -6.32613	SlogP: 4.72004	Reactive groups: 0

Topological Properties
Globularity: 0.0655751	Sterimol/B1: 3.23982	Sterimol/B2: 4.64286	Sterimol/B3: 5.62006
Sterimol/B4: 5.88334	Sterimol/L: 21.6156

Surface and Volume Properties
Accessible surface: 749.218	Positive charged surface: 409.721	Negative charged surface: 339.497	Volume: 440.5
Hydrophobic surface: 626.85	Hydrophilic surface: 122.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.