MMsINC Database Search


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MMsINC code: MMs00217312

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₃S

SMILES:

Clc1ccccc1S(=O)(=O)N(CC1=Cc2cc(ccc2NC1=O)C)Cc1cccnc1

InChI:

InChI=1/C23H20ClN3O3S/c1-16-8-9-21-18(11-16)12-19(23(28)26-21)15-27(14-17-5-4-10-25-13-17)31(29,30)22-7-3-2-6-20(22)24/h2-13H,14-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4639 kcal/mol

Physical Properties
Molecular Weight: 453.95 g/mol	logS: -5.65065	SlogP: 4.53642	Reactive groups: 0

Topological Properties
Globularity: 0.105568	Sterimol/B1: 3.27763	Sterimol/B2: 5.1406	Sterimol/B3: 5.23208
Sterimol/B4: 6.64026	Sterimol/L: 17.2672

Surface and Volume Properties
Accessible surface: 633.587	Positive charged surface: 374.156	Negative charged surface: 259.431	Volume: 399.125
Hydrophobic surface: 515.088	Hydrophilic surface: 118.499

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.