MMsINC Database Search


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MMsINC code: MMs00878762

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9789 kcal/mol

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

Topological Properties
Globularity: 0.087864	Sterimol/B1: 2.56233	Sterimol/B2: 3.38165	Sterimol/B3: 4.0755
Sterimol/B4: 10.4387	Sterimol/L: 16.737

Surface and Volume Properties
Accessible surface: 627.952	Positive charged surface: 332.871	Negative charged surface: 295.08	Volume: 348.875
Hydrophobic surface: 545.774	Hydrophilic surface: 82.178

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.