MMsINC Database Search


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MMsINC code: MMs01047625

Type: Neutral
Formula: C₂₄H₂₃ClN₂OS

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)NCCc1sccc1

InChI:

InChI=1/C24H23ClN2OS/c25-22-9-3-1-6-19(22)17-27-16-18(21-8-2-4-10-23(21)27)11-12-24(28)26-14-13-20-7-5-15-29-20/h1-10,15-16H,11-14,17H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6689 kcal/mol

Physical Properties
Molecular Weight: 422.98 g/mol	logS: -5.79654	SlogP: 5.96234	Reactive groups: 0

Topological Properties
Globularity: 0.0324615	Sterimol/B1: 2.7803	Sterimol/B2: 4.36095	Sterimol/B3: 4.75482
Sterimol/B4: 6.81553	Sterimol/L: 21.6857

Surface and Volume Properties
Accessible surface: 727.518	Positive charged surface: 393.685	Negative charged surface: 329.529	Volume: 407.5
Hydrophobic surface: 659.978	Hydrophilic surface: 67.54

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.