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MMsINC code: MMs02961641

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃S₂

SMILES:

Clc1ccc(SCCNC(=O)c2ccc(N(S(=O)(=O)c3ccccc3)C)cc2)cc1

InChI:

InChI=1/C22H21ClN2O3S2/c1-25(30(27,28)21-5-3-2-4-6-21)19-11-7-17(8-12-19)22(26)24-15-16-29-20-13-9-18(23)10-14-20/h2-14H,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2275 kcal/mol

Physical Properties
Molecular Weight: 461.006 g/mol	logS: -6.81846	SlogP: 4.6872	Reactive groups: 0

Topological Properties
Globularity: 0.0189001	Sterimol/B1: 2.31	Sterimol/B2: 4.19189	Sterimol/B3: 5.1445
Sterimol/B4: 8.1916	Sterimol/L: 19.8155

Surface and Volume Properties
Accessible surface: 731.04	Positive charged surface: 360.283	Negative charged surface: 370.757	Volume: 408
Hydrophobic surface: 599.92	Hydrophilic surface: 131.12

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.