MMsINC Database Search


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MMsINC code: MMs00148101

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂S

SMILES:

Clc1cc(-n2c(nnc2SCC(OCC)=O)C2CCCCC2)ccc1

InChI:

InChI=1/C18H22ClN3O2S/c1-2-24-16(23)12-25-18-21-20-17(13-7-4-3-5-8-13)22(18)15-10-6-9-14(19)11-15/h6,9-11,13H,2-5,7-8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.872 kcal/mol

Physical Properties
Molecular Weight: 379.912 g/mol	logS: -6.63351	SlogP: 4.6236	Reactive groups: 1

Topological Properties
Globularity: 0.0613254	Sterimol/B1: 3.23087	Sterimol/B2: 3.79201	Sterimol/B3: 4.34214
Sterimol/B4: 8.26745	Sterimol/L: 18.7874

Surface and Volume Properties
Accessible surface: 658.569	Positive charged surface: 394.303	Negative charged surface: 264.266	Volume: 351.25
Hydrophobic surface: 529.858	Hydrophilic surface: 128.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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.