MMsINC Database Search


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MMsINC code: MMs00635506

Type: Neutral
Formula: C₁₅H₁₅ClN₂S

SMILES:

Clc1cc(C)c(NC(=S)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C15H15ClN2S/c1-10-3-6-13(7-4-10)17-15(19)18-14-8-5-12(16)9-11(14)2/h3-9H,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.973 kcal/mol

Physical Properties
Molecular Weight: 290.818 g/mol	logS: -5.83737	SlogP: 4.76574	Reactive groups: 0

Topological Properties
Globularity: 0.0300388	Sterimol/B1: 2.50411	Sterimol/B2: 3.25307	Sterimol/B3: 4.05802
Sterimol/B4: 4.74239	Sterimol/L: 16.402

Surface and Volume Properties
Accessible surface: 520.911	Positive charged surface: 265.807	Negative charged surface: 255.104	Volume: 273.75
Hydrophobic surface: 446.539	Hydrophilic surface: 74.372

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.