MMsINC Database Search


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MMsINC code: MMs00930069

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1ccccc1CNC(=O)CN1c2c(SC(CC1=O)C)cccc2

InChI:

InChI=1/C19H19ClN2O2S/c1-13-10-19(24)22(16-8-4-5-9-17(16)25-13)12-18(23)21-11-14-6-2-3-7-15(14)20/h2-9,13H,10-12H2,1H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.52 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -5.53511	SlogP: 4.1401	Reactive groups: 0

Topological Properties
Globularity: 0.0462453	Sterimol/B1: 2.1331	Sterimol/B2: 3.10939	Sterimol/B3: 3.7361
Sterimol/B4: 8.60918	Sterimol/L: 16.772

Surface and Volume Properties
Accessible surface: 608.142	Positive charged surface: 325.574	Negative charged surface: 282.568	Volume: 342
Hydrophobic surface: 492.551	Hydrophilic surface: 115.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.