MMsINC Database Search


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MMsINC code: MMs01047619

Type: Neutral
Formula: C₂₃H₂₁ClN₂OS

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)NCc1sccc1

InChI:

InChI=1/C23H21ClN2OS/c24-21-9-3-1-6-18(21)16-26-15-17(20-8-2-4-10-22(20)26)11-12-23(27)25-14-19-7-5-13-28-19/h1-10,13,15H,11-12,14,16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2202 kcal/mol

Physical Properties
Molecular Weight: 408.953 g/mol	logS: -5.73507	SlogP: 6.18627	Reactive groups: 0

Topological Properties
Globularity: 0.050148	Sterimol/B1: 3.76701	Sterimol/B2: 4.02803	Sterimol/B3: 4.91013
Sterimol/B4: 6.6688	Sterimol/L: 20.2087

Surface and Volume Properties
Accessible surface: 695.287	Positive charged surface: 361.213	Negative charged surface: 329.769	Volume: 389.5
Hydrophobic surface: 622.902	Hydrophilic surface: 72.385

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

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Ions/Tautomers related molecules: no related molecules available.