MMsINC Database Search


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MMsINC code: MMs03963284

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)C(=S)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C20H21ClN2O2S/c21-17-5-1-14(2-6-17)13-25-18-7-3-16(4-8-18)20(26)23-11-9-15(10-12-23)19(22)24/h1-8,15H,9-13H2,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.373 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -6.03691	SlogP: 4.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0403098	Sterimol/B1: 3.31255	Sterimol/B2: 3.47991	Sterimol/B3: 3.64433
Sterimol/B4: 7.53198	Sterimol/L: 20.1877

Surface and Volume Properties
Accessible surface: 655.758	Positive charged surface: 350.038	Negative charged surface: 305.72	Volume: 355.875
Hydrophobic surface: 487.307	Hydrophilic surface: 168.451

Pharmacophoric Properties
Hydrogen bond donors: 1	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.