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MMsINC code: MMs03560849

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂S

SMILES:

Clc1cc(N2C(=O)c3c(N=C2SCCCC(=O)NCCC)cccc3)ccc1

InChI:

InChI=1/C21H22ClN3O2S/c1-2-12-23-19(26)11-6-13-28-21-24-18-10-4-3-9-17(18)20(27)25(21)16-8-5-7-15(22)14-16/h3-5,7-10,14H,2,6,11-13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3293 kcal/mol

Physical Properties
Molecular Weight: 415.945 g/mol	logS: -6.47669	SlogP: 5.0275	Reactive groups: 0

Topological Properties
Globularity: 0.0289752	Sterimol/B1: 3.70079	Sterimol/B2: 4.6571	Sterimol/B3: 6.96679
Sterimol/B4: 7.24122	Sterimol/L: 19.4179

Surface and Volume Properties
Accessible surface: 722.146	Positive charged surface: 427.038	Negative charged surface: 295.108	Volume: 385.5
Hydrophobic surface: 590.172	Hydrophilic surface: 131.974

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.