MMsINC Database Search


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MMsINC code: MMs00878761

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄S

SMILES:

Clc1sc(cc1)C(=O)CN1c2c(cccc2)C(=O)N(CC2OCCC2)C1=O

InChI:

InChI=1/C19H17ClN2O4S/c20-17-8-7-16(27-17)15(23)11-21-14-6-2-1-5-13(14)18(24)22(19(21)25)10-12-4-3-9-26-12/h1-2,5-8,12H,3-4,9-11H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4692 kcal/mol

Physical Properties
Molecular Weight: 404.874 g/mol	logS: -5.37241	SlogP: 3.8456	Reactive groups: 0

Topological Properties
Globularity: 0.0636417	Sterimol/B1: 2.55728	Sterimol/B2: 3.52906	Sterimol/B3: 3.82376
Sterimol/B4: 9.34044	Sterimol/L: 17.6738

Surface and Volume Properties
Accessible surface: 626.299	Positive charged surface: 330.516	Negative charged surface: 295.782	Volume: 346.375
Hydrophobic surface: 544.007	Hydrophilic surface: 82.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.