MMsINC Database Search


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MMsINC code: MMs01702126

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)CC(=O)Nc1sc(C)c(n1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17ClN2O2S/c1-12-18(14-5-9-16(24-2)10-6-14)22-19(25-12)21-17(23)11-13-3-7-15(20)8-4-13/h3-10H,11H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7735 kcal/mol

Physical Properties
Molecular Weight: 372.876 g/mol	logS: -6.38095	SlogP: 4.96169	Reactive groups: 0

Topological Properties
Globularity: 0.0316246	Sterimol/B1: 2.16862	Sterimol/B2: 2.91204	Sterimol/B3: 4.45965
Sterimol/B4: 6.77359	Sterimol/L: 21.6203

Surface and Volume Properties
Accessible surface: 631.554	Positive charged surface: 355.318	Negative charged surface: 276.237	Volume: 338.125
Hydrophobic surface: 560.029	Hydrophilic surface: 71.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.