MMsINC Database Search


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MMsINC code: MMs02359228

Type: Neutral
Formula: C₁₇H₁₉ClN₂S

SMILES:

Clc1ccc(cc1)CC(NC(=S)Nc1ccccc1)(C)C

InChI:

InChI=1/C17H19ClN2S/c1-17(2,12-13-8-10-14(18)11-9-13)20-16(21)19-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.063 kcal/mol

Physical Properties
Molecular Weight: 318.872 g/mol	logS: -5.86291	SlogP: 4.64767	Reactive groups: 0

Topological Properties
Globularity: 0.0645235	Sterimol/B1: 2.22397	Sterimol/B2: 2.97229	Sterimol/B3: 4.76677
Sterimol/B4: 4.78575	Sterimol/L: 18.0169

Surface and Volume Properties
Accessible surface: 551.918	Positive charged surface: 282.944	Negative charged surface: 268.974	Volume: 304.375
Hydrophobic surface: 455.87	Hydrophilic surface: 96.048

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.