MMsINC Database Search


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MMsINC code: MMs01332574

Type: Neutral
Formula: C₂₀H₁₉ClN₂S

SMILES:

Clc1cccc(NC(=S)N(CC)c2c3c(ccc2)cccc3)c1C

InChI:

InChI=1/C20H19ClN2S/c1-3-23(19-13-6-9-15-8-4-5-10-16(15)19)20(24)22-18-12-7-11-17(21)14(18)2/h4-13H,3H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.379 kcal/mol

Physical Properties
Molecular Weight: 354.905 g/mol	logS: -7.69949	SlogP: 6.02492	Reactive groups: 0

Topological Properties
Globularity: 0.172334	Sterimol/B1: 2.34774	Sterimol/B2: 3.09689	Sterimol/B3: 6.17942
Sterimol/B4: 7.09274	Sterimol/L: 16.0347

Surface and Volume Properties
Accessible surface: 583.828	Positive charged surface: 295.652	Negative charged surface: 280.564	Volume: 338.375
Hydrophobic surface: 524.327	Hydrophilic surface: 59.501

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.