MMsINC Database Search


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MMsINC code: MMs01721584

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂S

SMILES:

Clc1ccccc1NC(=S)NC(C)c1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C19H23ClN2O2S/c1-4-23-17-11-10-14(12-18(17)24-5-2)13(3)21-19(25)22-16-9-7-6-8-15(16)20/h6-13H,4-5H2,1-3H3,(H2,21,22,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.7 kcal/mol

Physical Properties
Molecular Weight: 378.924 g/mol	logS: -6.22941	SlogP: 5.2805	Reactive groups: 0

Topological Properties
Globularity: 0.0585999	Sterimol/B1: 2.47034	Sterimol/B2: 2.5537	Sterimol/B3: 5.40664
Sterimol/B4: 9.09704	Sterimol/L: 18.6984

Surface and Volume Properties
Accessible surface: 669.423	Positive charged surface: 399.869	Negative charged surface: 269.554	Volume: 358.875
Hydrophobic surface: 525.428	Hydrophilic surface: 143.995

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.