MMsINC Database Search


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MMsINC code: MMs00354156

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1ccc(NC(=S)NCCCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.621 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -5.41026	SlogP: 4.25917	Reactive groups: 0

Topological Properties
Globularity: 0.0336055	Sterimol/B1: 2.89898	Sterimol/B2: 3.34401	Sterimol/B3: 3.96803
Sterimol/B4: 4.19484	Sterimol/L: 19.8

Surface and Volume Properties
Accessible surface: 572.156	Positive charged surface: 301.023	Negative charged surface: 271.133	Volume: 293.25
Hydrophobic surface: 480.658	Hydrophilic surface: 91.498

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.