MMsINC Database Search


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MMsINC code: MMs01774206

Type: Neutral
Formula: C₁₅H₁₂ClN₃OS

SMILES:

Clc1ccccc1CC1S\C(\NC1=O)=N\c1ncccc1

InChI:

InChI=1/C15H12ClN3OS/c16-11-6-2-1-5-10(11)9-12-14(20)19-15(21-12)18-13-7-3-4-8-17-13/h1-8,12H,9H2,(H,17,18,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4657 kcal/mol

Physical Properties
Molecular Weight: 317.8 g/mol	logS: -4.88251	SlogP: 3.19677	Reactive groups: 0

Topological Properties
Globularity: 0.0421666	Sterimol/B1: 2.46919	Sterimol/B2: 2.47769	Sterimol/B3: 3.77574
Sterimol/B4: 8.1676	Sterimol/L: 14.6529

Surface and Volume Properties
Accessible surface: 522.939	Positive charged surface: 278.218	Negative charged surface: 244.721	Volume: 278.75
Hydrophobic surface: 399.978	Hydrophilic surface: 122.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.