MMsINC Database Search


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MMsINC code: MMs02029664

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)-c2nc3SCCn3c2)cc1

InChI:

InChI=1/C19H16ClN3O2S/c20-14-4-6-16(7-5-14)25-12-18(24)21-15-3-1-2-13(10-15)17-11-23-8-9-26-19(23)22-17/h1-7,10-11H,8-9,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.021 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -6.83137	SlogP: 4.5931	Reactive groups: 0

Topological Properties
Globularity: 0.014121	Sterimol/B1: 2.46975	Sterimol/B2: 2.51307	Sterimol/B3: 3.17723
Sterimol/B4: 9.41033	Sterimol/L: 19.8607

Surface and Volume Properties
Accessible surface: 657.398	Positive charged surface: 349.111	Negative charged surface: 308.287	Volume: 342.25
Hydrophobic surface: 508.996	Hydrophilic surface: 148.402

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.