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MMsINC code: MMs00377621

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)c1c2CCCCc2sc1NC(=O)CN1CCCCC1

InChI:

InChI=1/C22H25ClN2O2S/c23-17-10-4-2-8-15(17)21(27)20-16-9-3-5-11-18(16)28-22(20)24-19(26)14-25-12-6-1-7-13-25/h2,4,8,10H,1,3,5-7,9,11-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.565 kcal/mol

Physical Properties
Molecular Weight: 416.973 g/mol	logS: -6.09993	SlogP: 4.93564	Reactive groups: 0

Topological Properties
Globularity: 0.0695978	Sterimol/B1: 2.56198	Sterimol/B2: 3.74773	Sterimol/B3: 6.53874
Sterimol/B4: 9.11506	Sterimol/L: 16.6096

Surface and Volume Properties
Accessible surface: 677.588	Positive charged surface: 449.093	Negative charged surface: 228.495	Volume: 387
Hydrophobic surface: 631.242	Hydrophilic surface: 46.346

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: 1

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Ions/Tautomers related molecules

MMs00377622
ASINEX-ZINC04847596