MMsINC Database Search


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MMsINC code: MMs00244137

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1n(Cc2occc2)c(SCC(=O)N2CCCCC2)nc1

InChI:

InChI=1/C21H22ClN3O2S/c22-17-8-6-16(7-9-17)19-13-23-21(25(19)14-18-5-4-12-27-18)28-15-20(26)24-10-2-1-3-11-24/h4-9,12-13H,1-3,10-11,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4914 kcal/mol

Physical Properties
Molecular Weight: 415.945 g/mol	logS: -6.97592	SlogP: 5.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0582081	Sterimol/B1: 2.22271	Sterimol/B2: 2.29366	Sterimol/B3: 4.82959
Sterimol/B4: 8.19206	Sterimol/L: 19.7451

Surface and Volume Properties
Accessible surface: 684.655	Positive charged surface: 405.827	Negative charged surface: 278.828	Volume: 385
Hydrophobic surface: 601.048	Hydrophilic surface: 83.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.