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MMsINC code: MMs02152924

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₂S

SMILES:

Clc1ccc(SCC(=O)Nc2cccnc2Oc2c3c(CCC3)c(cc2)C)cc1

InChI:

InChI=1/C23H21ClN2O2S/c1-15-7-12-21(19-5-2-4-18(15)19)28-23-20(6-3-13-25-23)26-22(27)14-29-17-10-8-16(24)9-11-17/h3,6-13H,2,4-5,14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.272 kcal/mol

Physical Properties
Molecular Weight: 424.952 g/mol	logS: -7.49432	SlogP: 6.05516	Reactive groups: 0

Topological Properties
Globularity: 0.078311	Sterimol/B1: 3.47545	Sterimol/B2: 3.58491	Sterimol/B3: 5.98745
Sterimol/B4: 8.25091	Sterimol/L: 20.4986

Surface and Volume Properties
Accessible surface: 707.883	Positive charged surface: 408.928	Negative charged surface: 298.955	Volume: 393.75
Hydrophobic surface: 629.1	Hydrophilic surface: 78.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.