MMsINC Database Search


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MMsINC code: MMs00346697

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂S

SMILES:

Clc1ccc(SC)cc1C(=O)NCCOc1c2ncccc2ccc1

InChI:

InChI=1/C19H17ClN2O2S/c1-25-14-7-8-16(20)15(12-14)19(23)22-10-11-24-17-6-2-4-13-5-3-9-21-18(13)17/h2-9,12H,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.993 kcal/mol

Physical Properties
Molecular Weight: 372.876 g/mol	logS: -5.71996	SlogP: 4.4189	Reactive groups: 0

Topological Properties
Globularity: 0.0899401	Sterimol/B1: 2.43739	Sterimol/B2: 2.74152	Sterimol/B3: 5.67727
Sterimol/B4: 8.62534	Sterimol/L: 15.7284

Surface and Volume Properties
Accessible surface: 637.192	Positive charged surface: 351.645	Negative charged surface: 280.614	Volume: 338.5
Hydrophobic surface: 540.312	Hydrophilic surface: 96.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.