MMsINC Database Search


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MMsINC code: MMs00913416

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1ccccc1CN1c2cc(ccc2SCC1=O)C(=O)NC(C)C

InChI:

InChI=1/C19H19ClN2O2S/c1-12(2)21-19(24)13-7-8-17-16(9-13)22(18(23)11-25-17)10-14-5-3-4-6-15(14)20/h3-9,12H,10-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.365 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -5.95396	SlogP: 4.3835	Reactive groups: 0

Topological Properties
Globularity: 0.0967278	Sterimol/B1: 2.39118	Sterimol/B2: 4.87446	Sterimol/B3: 5.40327
Sterimol/B4: 5.69641	Sterimol/L: 16.0383

Surface and Volume Properties
Accessible surface: 584.876	Positive charged surface: 335.974	Negative charged surface: 248.902	Volume: 341.125
Hydrophobic surface: 440.474	Hydrophilic surface: 144.402

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.