MMsINC Database Search


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MMsINC code: MMs00120379

Type: Neutral
Formula: C₁₅H₁₅ClN₂OS

SMILES:

Clc1cc(N(CCO)C(=S)Nc2ccccc2)ccc1

InChI:

InChI=1/C15H15ClN2OS/c16-12-5-4-8-14(11-12)18(9-10-19)15(20)17-13-6-2-1-3-7-13/h1-8,11,19H,9-10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.49 kcal/mol

Physical Properties
Molecular Weight: 306.817 g/mol	logS: -5.13139	SlogP: 3.5357	Reactive groups: 0

Topological Properties
Globularity: 0.15062	Sterimol/B1: 3.02513	Sterimol/B2: 3.70404	Sterimol/B3: 4.9287
Sterimol/B4: 6.22396	Sterimol/L: 14.7058

Surface and Volume Properties
Accessible surface: 523.514	Positive charged surface: 285.964	Negative charged surface: 237.55	Volume: 282.75
Hydrophobic surface: 434.956	Hydrophilic surface: 88.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.