MMsINC Database Search


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MMsINC code: MMs02234208

Type: Neutral
Formula: C₁₄H₁₈ClN₃S

SMILES:

Clc1ccccc1N1CCN(CC1)C(=S)NCC=C

InChI:

InChI=1/C14H18ClN3S/c1-2-7-16-14(19)18-10-8-17(9-11-18)13-6-4-3-5-12(13)15/h2-6H,1,7-11H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.652 kcal/mol

Physical Properties
Molecular Weight: 295.838 g/mol	logS: -4.05303	SlogP: 2.5225	Reactive groups: 0

Topological Properties
Globularity: 0.084276	Sterimol/B1: 2.22874	Sterimol/B2: 3.93825	Sterimol/B3: 3.96698
Sterimol/B4: 6.37517	Sterimol/L: 15.6672

Surface and Volume Properties
Accessible surface: 531.104	Positive charged surface: 303.691	Negative charged surface: 227.413	Volume: 281.625
Hydrophobic surface: 394.857	Hydrophilic surface: 136.247

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.