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MMsINC code: MMs03797694

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂S

SMILES:

Clc1cc(N2C(=O)c3c(N=C2SCC(=O)NCCC(C)C)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9339 kcal/mol

Physical Properties
Molecular Weight: 415.945 g/mol	logS: -7.42344	SlogP: 4.8834	Reactive groups: 0

Topological Properties
Globularity: 0.0367603	Sterimol/B1: 3.35934	Sterimol/B2: 4.98896	Sterimol/B3: 6.15805
Sterimol/B4: 8.05837	Sterimol/L: 18.2573

Surface and Volume Properties
Accessible surface: 704.421	Positive charged surface: 407.545	Negative charged surface: 296.877	Volume: 386.625
Hydrophobic surface: 558.156	Hydrophilic surface: 146.265

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: no related molecules available.