MMsINC Database Search


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MMsINC code: MMs01080379

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1cc(C(=O)NC(=S)Nc2ccc(cc2)C(OCCC)=O)c(OC)cc1

InChI:

InChI=1/C19H19ClN2O4S/c1-3-10-26-18(24)12-4-7-14(8-5-12)21-19(27)22-17(23)15-11-13(20)6-9-16(15)25-2/h4-9,11H,3,10H2,1-2H3,(H2,21,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.448 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -6.51374	SlogP: 4.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0143626	Sterimol/B1: 2.68523	Sterimol/B2: 3.80678	Sterimol/B3: 5.0528
Sterimol/B4: 6.06391	Sterimol/L: 22.0525

Surface and Volume Properties
Accessible surface: 685.786	Positive charged surface: 402.081	Negative charged surface: 283.705	Volume: 362.625
Hydrophobic surface: 520.602	Hydrophilic surface: 165.184

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.