MMsINC Database Search


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MMsINC code: MMs01381642

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccccc1N1CCN(CC1)C(=S)c1cc(OC)c(O)c(O)c1

InChI:

InChI=1/C18H19ClN2O3S/c1-24-16-11-12(10-15(22)17(16)23)18(25)21-8-6-20(7-9-21)14-5-3-2-4-13(14)19/h2-5,10-11,22-23H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.12 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -4.82828	SlogP: 3.2575	Reactive groups: 0

Topological Properties
Globularity: 0.12139	Sterimol/B1: 2.08917	Sterimol/B2: 3.47797	Sterimol/B3: 5.64319
Sterimol/B4: 7.65422	Sterimol/L: 16.0074

Surface and Volume Properties
Accessible surface: 604.457	Positive charged surface: 370.81	Negative charged surface: 233.647	Volume: 337
Hydrophobic surface: 433.135	Hydrophilic surface: 171.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.