MMsINC Database Search


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MMsINC code: MMs03718589

Type: Neutral
Formula: C₂₀H₂₂ClN₃OS

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCC(CC1)C

InChI:

InChI=1/C20H22ClN3OS/c1-14-10-12-24(13-11-14)18-9-5-4-8-17(18)22-20(26)23-19(25)15-6-2-3-7-16(15)21/h2-9,14H,10-13H2,1H3,(H2,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.943 kcal/mol

Physical Properties
Molecular Weight: 387.935 g/mol	logS: -6.74943	SlogP: 4.7031	Reactive groups: 0

Topological Properties
Globularity: 0.0646733	Sterimol/B1: 1.969	Sterimol/B2: 3.56125	Sterimol/B3: 3.94111
Sterimol/B4: 10.5758	Sterimol/L: 15.916

Surface and Volume Properties
Accessible surface: 640.86	Positive charged surface: 373.638	Negative charged surface: 267.222	Volume: 361.25
Hydrophobic surface: 525.443	Hydrophilic surface: 115.417

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