MMsINC Database Search


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MMsINC code: MMs00172207

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1cc(ccc1C(=O)Nc1sc2c(CCCCC2)c1C(=O)N)C

InChI:

InChI=1/C18H19ClN2O2S/c1-10-7-8-11(13(19)9-10)17(23)21-18-15(16(20)22)12-5-3-2-4-6-14(12)24-18/h7-9H,2-6H2,1H3,(H2,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0456 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -6.38424	SlogP: 4.32996	Reactive groups: 0

Topological Properties
Globularity: 0.0240515	Sterimol/B1: 3.07343	Sterimol/B2: 3.11586	Sterimol/B3: 5.20071
Sterimol/B4: 5.46834	Sterimol/L: 17.7169

Surface and Volume Properties
Accessible surface: 585.215	Positive charged surface: 339.909	Negative charged surface: 245.306	Volume: 325.625
Hydrophobic surface: 470.368	Hydrophilic surface: 114.847

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.