MMsINC Database Search


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MMsINC code: MMs02029711

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂S

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)-c2nc3SC=Cn3c2)cc1

InChI:

InChI=1/C19H14ClN3O2S/c20-14-3-7-16(8-4-14)25-12-18(24)21-15-5-1-13(2-6-15)17-11-23-9-10-26-19(23)22-17/h1-11H,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.277 kcal/mol

Physical Properties
Molecular Weight: 383.859 g/mol	logS: -6.27498	SlogP: 4.7549	Reactive groups: 0

Topological Properties
Globularity: 0.00702281	Sterimol/B1: 2.12485	Sterimol/B2: 3.17659	Sterimol/B3: 3.6356
Sterimol/B4: 5.03024	Sterimol/L: 23.4617

Surface and Volume Properties
Accessible surface: 634.307	Positive charged surface: 288.396	Negative charged surface: 345.911	Volume: 338
Hydrophobic surface: 535.794	Hydrophilic surface: 98.513

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.