MMsINC Database Search


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MMsINC code: MMs00937748

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂S

SMILES:

Clc1cc(ccc1)CNC(=O)CSC1=CC(=O)N(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1182 kcal/mol

Physical Properties
Molecular Weight: 372.876 g/mol	logS: -5.84139	SlogP: 3.9733	Reactive groups: 0

Topological Properties
Globularity: 0.0300108	Sterimol/B1: 2.3824	Sterimol/B2: 3.65892	Sterimol/B3: 4.70003
Sterimol/B4: 7.57832	Sterimol/L: 18.7699

Surface and Volume Properties
Accessible surface: 622.32	Positive charged surface: 333.641	Negative charged surface: 288.68	Volume: 335.375
Hydrophobic surface: 498.552	Hydrophilic surface: 123.768

Pharmacophoric Properties
Hydrogen bond donors: 1	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.