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MMsINC code: MMs00962217

Type: Neutral
Formula: C₂₃H₂₁ClN₂OS

SMILES:

Clc1cc2nc3c(CCCC3)c(SCC(=O)N3CCc4c3cccc4)c2cc1

InChI:

InChI=1/C23H21ClN2OS/c24-16-9-10-18-20(13-16)25-19-7-3-2-6-17(19)23(18)28-14-22(27)26-12-11-15-5-1-4-8-21(15)26/h1,4-5,8-10,13H,2-3,6-7,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.129 kcal/mol

Physical Properties
Molecular Weight: 408.953 g/mol	logS: -6.89223	SlogP: 5.44831	Reactive groups: 0

Topological Properties
Globularity: 0.182758	Sterimol/B1: 2.52591	Sterimol/B2: 5.65631	Sterimol/B3: 7.67693
Sterimol/B4: 7.70194	Sterimol/L: 14.6348

Surface and Volume Properties
Accessible surface: 659.641	Positive charged surface: 372.498	Negative charged surface: 282.751	Volume: 377.375
Hydrophobic surface: 585.593	Hydrophilic surface: 74.048

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.