MMsINC Database Search


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MMsINC code: MMs00128582

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S

SMILES:

s1c(C(=O)Nc2ccccc2)c(nc1NC(=O)c1ccncc1)C

InChI:

InChI=1/C17H14N4O2S/c1-11-14(16(23)20-13-5-3-2-4-6-13)24-17(19-11)21-15(22)12-7-9-18-10-8-12/h2-10H,1H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.11 kcal/mol

Physical Properties
Molecular Weight: 338.391 g/mol	logS: -4.0044	SlogP: 3.35112	Reactive groups: 0

Topological Properties
Globularity: 0.0110093	Sterimol/B1: 2.22736	Sterimol/B2: 2.36898	Sterimol/B3: 3.19555
Sterimol/B4: 8.12158	Sterimol/L: 18.8626

Surface and Volume Properties
Accessible surface: 579.609	Positive charged surface: 351.116	Negative charged surface: 228.493	Volume: 305.5
Hydrophobic surface: 463.866	Hydrophilic surface: 115.743

Pharmacophoric Properties
Hydrogen bond donors: 2	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.