MMsINC Database Search


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MMsINC code: MMs03453067

Type: Neutral
Formula: C₂₂H₂₂ClN₃S

SMILES:

Clc1ccc(cc1)CCNC(=S)N(Cc1ccccc1)Cc1ncccc1

InChI:

InChI=1/C22H22ClN3S/c23-20-11-9-18(10-12-20)13-15-25-22(27)26(16-19-6-2-1-3-7-19)17-21-8-4-5-14-24-21/h1-12,14H,13,15-17H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8967 kcal/mol

Physical Properties
Molecular Weight: 395.958 g/mol	logS: -5.94616	SlogP: 5.38717	Reactive groups: 0

Topological Properties
Globularity: 0.0660065	Sterimol/B1: 2.5213	Sterimol/B2: 3.51336	Sterimol/B3: 4.05566
Sterimol/B4: 11.5054	Sterimol/L: 17.4812

Surface and Volume Properties
Accessible surface: 676.807	Positive charged surface: 357.966	Negative charged surface: 318.84	Volume: 384.25
Hydrophobic surface: 610.42	Hydrophilic surface: 66.387

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

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Ions/Tautomers related molecules: no related molecules available.