MMsINC Database Search


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MMsINC code: MMs01382698

Type: Neutral
Formula: C₁₉H₁₄ClN₃OS

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)-c2sccc2)ccc1OC

InChI:

InChI=1/C19H14ClN3OS/c1-24-16-9-8-12(11-14(16)20)21-18-13-5-2-3-6-15(13)22-19(23-18)17-7-4-10-25-17/h2-11H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0881 kcal/mol

Physical Properties
Molecular Weight: 367.86 g/mol	logS: -7.15888	SlogP: 5.7639	Reactive groups: 0

Topological Properties
Globularity: 0.0327449	Sterimol/B1: 2.53297	Sterimol/B2: 4.42409	Sterimol/B3: 5.51664
Sterimol/B4: 7.26622	Sterimol/L: 16.0134

Surface and Volume Properties
Accessible surface: 591.4	Positive charged surface: 306.047	Negative charged surface: 279.944	Volume: 326.875
Hydrophobic surface: 542.929	Hydrophilic surface: 48.471

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.