MMsINC Database Search


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MMsINC code: MMs00186134

Type: Neutral
Formula: C₂₅H₂₀ClN₃O₃S

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)CN(S(=O)(=O)c2ccccc2)c2ncccc2)ccc1

InChI:

InChI=1/C25H20ClN3O3S/c26-21-7-6-8-22(17-21)28-25(30)20-14-12-19(13-15-20)18-29(24-11-4-5-16-27-24)33(31,32)23-9-2-1-3-10-23/h1-17H,18H2,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.014 kcal/mol

Physical Properties
Molecular Weight: 477.972 g/mol	logS: -6.6476	SlogP: 5.6492	Reactive groups: 0

Topological Properties
Globularity: 0.0421245	Sterimol/B1: 3.05579	Sterimol/B2: 3.73627	Sterimol/B3: 3.98539
Sterimol/B4: 8.69625	Sterimol/L: 21.0846

Surface and Volume Properties
Accessible surface: 732.177	Positive charged surface: 354.888	Negative charged surface: 377.288	Volume: 426.5
Hydrophobic surface: 642.92	Hydrophilic surface: 89.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.