MMsINC Database Search


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MMsINC code: MMs00605221

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1ccc(cc1)CNC(=S)NCCc1ccccc1

InChI:

InChI=1/C16H17ClN2S/c17-15-8-6-14(7-9-15)12-19-16(20)18-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5721 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -5.15253	SlogP: 3.81317	Reactive groups: 1

Topological Properties
Globularity: 0.0379405	Sterimol/B1: 3.61789	Sterimol/B2: 3.61916	Sterimol/B3: 3.85991
Sterimol/B4: 4.42085	Sterimol/L: 19.6136

Surface and Volume Properties
Accessible surface: 573.596	Positive charged surface: 293.259	Negative charged surface: 280.337	Volume: 295.25
Hydrophobic surface: 474.326	Hydrophilic surface: 99.27

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.