MMsINC Database Search


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MMsINC code: MMs00610645

Type: Neutral
Formula: C₁₈H₂₀ClN₃S

SMILES:

Clc1cc(NC(=S)Nc2ccccc2)ccc1N1CCCCC1

InChI:

InChI=1/C18H20ClN3S/c19-16-13-15(9-10-17(16)22-11-5-2-6-12-22)21-18(23)20-14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.887 kcal/mol

Physical Properties
Molecular Weight: 345.898 g/mol	logS: -5.88454	SlogP: 5.1392	Reactive groups: 0

Topological Properties
Globularity: 0.041972	Sterimol/B1: 2.91731	Sterimol/B2: 3.20846	Sterimol/B3: 3.67614
Sterimol/B4: 6.77796	Sterimol/L: 18.0633

Surface and Volume Properties
Accessible surface: 589.691	Positive charged surface: 356.966	Negative charged surface: 232.724	Volume: 325.5
Hydrophobic surface: 495.72	Hydrophilic surface: 93.971

Pharmacophoric Properties
Hydrogen bond donors: 2	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.