MMsINC Database Search


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MMsINC code: MMs01396176

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂S

SMILES:

Clc1ncc(cc1)C(=O)Nc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C15H12ClN3O2S/c1-2-21-10-4-5-11-12(7-10)22-15(18-11)19-14(20)9-3-6-13(16)17-8-9/h3-8H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.611 kcal/mol

Physical Properties
Molecular Weight: 333.799 g/mol	logS: -4.80672	SlogP: 3.9957	Reactive groups: 0

Topological Properties
Globularity: 0.00365447	Sterimol/B1: 2.37573	Sterimol/B2: 2.37622	Sterimol/B3: 3.76009
Sterimol/B4: 4.39219	Sterimol/L: 20.6689

Surface and Volume Properties
Accessible surface: 560.054	Positive charged surface: 290.206	Negative charged surface: 269.848	Volume: 288.5
Hydrophobic surface: 438.399	Hydrophilic surface: 121.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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.