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MMsINC code: MMs03036355

Type: Neutral
Formula: C₂₁H₃₀ClN₃OS

SMILES:

Clc1ccc(NC(=S)N(Cc2occc2)CCCN(CCCC)C)cc1C

InChI:

InChI=1/C21H30ClN3OS/c1-4-5-11-24(3)12-7-13-25(16-19-8-6-14-26-19)21(27)23-18-9-10-20(22)17(2)15-18/h6,8-10,14-15H,4-5,7,11-13,16H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6393 kcal/mol

Physical Properties
Molecular Weight: 408.01 g/mol	logS: -6.33387	SlogP: 5.82882	Reactive groups: 0

Topological Properties
Globularity: 0.0659725	Sterimol/B1: 3.88671	Sterimol/B2: 4.66306	Sterimol/B3: 5.34803
Sterimol/B4: 8.259	Sterimol/L: 20.1213

Surface and Volume Properties
Accessible surface: 725.071	Positive charged surface: 449.962	Negative charged surface: 275.109	Volume: 406.5
Hydrophobic surface: 642.984	Hydrophilic surface: 82.087

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

MMs03036356
PUBCHEM-ZINC03662384