MMsINC Database Search


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MMsINC code: MMs01455987

Type: Neutral
Formula: C₁₆H₁₄ClN₅OS

SMILES:

Clc1ccc(SC(C(=O)Nc2ccc(-n3nnnc3)cc2)C)cc1

InChI:

InChI=1/C16H14ClN5OS/c1-11(24-15-8-2-12(17)3-9-15)16(23)19-13-4-6-14(7-5-13)22-10-18-20-21-22/h2-11H,1H3,(H,19,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7943 kcal/mol

Physical Properties
Molecular Weight: 359.841 g/mol	logS: -5.13266	SlogP: 3.435	Reactive groups: 0

Topological Properties
Globularity: 0.06419	Sterimol/B1: 2.00699	Sterimol/B2: 2.87215	Sterimol/B3: 4.1578
Sterimol/B4: 10.0967	Sterimol/L: 15.3506

Surface and Volume Properties
Accessible surface: 578.595	Positive charged surface: 247.186	Negative charged surface: 297.526	Volume: 313.25
Hydrophobic surface: 450.659	Hydrophilic surface: 127.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.