MMsINC Database Search


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MMsINC code: MMs01453943

Type: Neutral
Formula: C₁₆H₁₄ClN₅OS

SMILES:

Clc1ncccc1NC(=O)CSc1nncn1-c1ccccc1C

InChI:

InChI=1/C16H14ClN5OS/c1-11-5-2-3-7-13(11)22-10-19-21-16(22)24-9-14(23)20-12-6-4-8-18-15(12)17/h2-8,10H,9H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.671 kcal/mol

Physical Properties
Molecular Weight: 359.841 g/mol	logS: -5.2687	SlogP: 3.35492	Reactive groups: 0

Topological Properties
Globularity: 0.067677	Sterimol/B1: 2.39474	Sterimol/B2: 4.41594	Sterimol/B3: 5.59374
Sterimol/B4: 5.7013	Sterimol/L: 16.5189

Surface and Volume Properties
Accessible surface: 590.474	Positive charged surface: 313.077	Negative charged surface: 277.397	Volume: 312.75
Hydrophobic surface: 466.708	Hydrophilic surface: 123.766

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.