MMsINC Database Search


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MMsINC code: MMs00325764

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2c3c(cccc3)C(Nc3ccccc3)CC2C)cc1

InChI:

InChI=1/C22H21ClN2O2S/c1-16-15-21(24-18-7-3-2-4-8-18)20-9-5-6-10-22(20)25(16)28(26,27)19-13-11-17(23)12-14-19/h2-14,16,21,24H,15H2,1H3/t16-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.535 kcal/mol

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -6.09877	SlogP: 5.5762	Reactive groups: 0

Topological Properties
Globularity: 0.120531	Sterimol/B1: 2.60843	Sterimol/B2: 3.59205	Sterimol/B3: 5.57117
Sterimol/B4: 7.2305	Sterimol/L: 17.6376

Surface and Volume Properties
Accessible surface: 619.903	Positive charged surface: 297.026	Negative charged surface: 322.876	Volume: 373.875
Hydrophobic surface: 532.924	Hydrophilic surface: 86.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.