MMsINC Database Search


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MMsINC code: MMs01985694

Type: Neutral
Formula: C₁₉H₁₄ClN₃OS

SMILES:

Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1cc(OC)ccc1

InChI:

InChI=1/C19H14ClN3OS/c1-24-15-4-2-3-14(9-15)23-18-17-16(10-25-19(17)22-11-21-18)12-5-7-13(20)8-6-12/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)=95.7641 kcal/mol

Physical Properties
Molecular Weight: 367.86 g/mol	logS: -7.6953	SlogP: 5.7639	Reactive groups: 0

Topological Properties
Globularity: 0.068645	Sterimol/B1: 2.44329	Sterimol/B2: 4.3187	Sterimol/B3: 5.9627
Sterimol/B4: 7.59705	Sterimol/L: 14.5048

Surface and Volume Properties
Accessible surface: 581.359	Positive charged surface: 305.542	Negative charged surface: 271.528	Volume: 326
Hydrophobic surface: 503.738	Hydrophilic surface: 77.621

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.