MMsINC Database Search


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MMsINC code: MMs01546606

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂S

SMILES:

Clc1cc(N2C(=O)c3c(N=C2SCC(=O)NC(CC)CC)cccc3)ccc1

InChI:

InChI=1/C21H22ClN3O2S/c1-3-15(4-2)23-19(26)13-28-21-24-18-11-6-5-10-17(18)20(27)25(21)16-9-7-8-14(22)12-16/h5-12,15H,3-4,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3206 kcal/mol

Physical Properties
Molecular Weight: 415.945 g/mol	logS: -6.92198	SlogP: 5.0259	Reactive groups: 0

Topological Properties
Globularity: 0.0930014	Sterimol/B1: 2.20081	Sterimol/B2: 5.59889	Sterimol/B3: 6.2465
Sterimol/B4: 8.54823	Sterimol/L: 15.8518

Surface and Volume Properties
Accessible surface: 688.115	Positive charged surface: 393.332	Negative charged surface: 294.783	Volume: 385
Hydrophobic surface: 565.878	Hydrophilic surface: 122.237

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.