MMsINC Database Search


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MMsINC code: MMs01172777

Type: Neutral
Formula: C₂₃H₂₀ClNO₂S

SMILES:

Clc1ccccc1C(=O)N1CCSC1c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C23H20ClNO2S/c24-21-12-5-4-11-20(21)22(26)25-13-14-28-23(25)18-9-6-10-19(15-18)27-16-17-7-2-1-3-8-17/h1-12,15,23H,13-14,16H2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.928 kcal/mol

Physical Properties
Molecular Weight: 409.937 g/mol	logS: -6.76694	SlogP: 6.1687	Reactive groups: 0

Topological Properties
Globularity: 0.067603	Sterimol/B1: 3.83865	Sterimol/B2: 4.12955	Sterimol/B3: 5.40522
Sterimol/B4: 6.01301	Sterimol/L: 19.6861

Surface and Volume Properties
Accessible surface: 678.516	Positive charged surface: 354.536	Negative charged surface: 323.98	Volume: 381.125
Hydrophobic surface: 613.073	Hydrophilic surface: 65.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.