MMsINC Database Search


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MMsINC code: MMs01475408

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂S

SMILES:

Clc1ccccc1N1C(=O)c2c(N=C1SCC(=O)NC(CC)CC)cccc2

InChI:

InChI=1/C21H22ClN3O2S/c1-3-14(4-2)23-19(26)13-28-21-24-17-11-7-5-9-15(17)20(27)25(21)18-12-8-6-10-16(18)22/h5-12,14H,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)=87.3957 kcal/mol

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

Topological Properties
Globularity: 0.0935201	Sterimol/B1: 2.69981	Sterimol/B2: 5.56115	Sterimol/B3: 5.92981
Sterimol/B4: 8.59734	Sterimol/L: 15.8533

Surface and Volume Properties
Accessible surface: 678.126	Positive charged surface: 391.11	Negative charged surface: 287.016	Volume: 383.875
Hydrophobic surface: 562.293	Hydrophilic surface: 115.833

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.