MMsINC Database Search


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MMsINC code: MMs02777442

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2ccccc2)c2cccc(C)c2C)c(OC)cc1

InChI:

InChI=1/C23H23ClN2O4S/c1-16-8-7-11-21(17(16)2)26(31(28,29)19-9-5-4-6-10-19)15-23(27)25-20-14-18(24)12-13-22(20)30-3/h4-14H,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.498 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.53779	SlogP: 4.79944	Reactive groups: 0

Topological Properties
Globularity: 0.141447	Sterimol/B1: 3.04094	Sterimol/B2: 3.99132	Sterimol/B3: 7.19694
Sterimol/B4: 9.02196	Sterimol/L: 16.698

Surface and Volume Properties
Accessible surface: 698.716	Positive charged surface: 387.972	Negative charged surface: 310.744	Volume: 410.75
Hydrophobic surface: 617.751	Hydrophilic surface: 80.965

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.