MMsINC Database Search


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MMsINC code: MMs00607145

Type: Neutral
Formula: C₁₅H₁₅ClN₂S

SMILES:

Clc1cc(NC(=S)Nc2cc(ccc2C)C)ccc1

InChI:

InChI=1/C15H15ClN2S/c1-10-6-7-11(2)14(8-10)18-15(19)17-13-5-3-4-12(16)9-13/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)=112.459 kcal/mol

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

Topological Properties
Globularity: 0.0825836	Sterimol/B1: 1.99827	Sterimol/B2: 3.39376	Sterimol/B3: 4.43383
Sterimol/B4: 7.69176	Sterimol/L: 15.2639

Surface and Volume Properties
Accessible surface: 520.303	Positive charged surface: 264.541	Negative charged surface: 255.761	Volume: 273.875
Hydrophobic surface: 448.899	Hydrophilic surface: 71.404

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.