MMsINC Database Search


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MMsINC code: MMs02738634

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

s1cc(nc1Nc1ncccc1C)-c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H16N4OS/c1-11-5-4-8-18-16(11)21-17-20-15(10-23-17)13-6-3-7-14(9-13)19-12(2)22/h3-10H,1-2H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2587 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -4.29479	SlogP: 4.21552	Reactive groups: 0

Topological Properties
Globularity: 0.00886787	Sterimol/B1: 2.03845	Sterimol/B2: 2.86059	Sterimol/B3: 3.11917
Sterimol/B4: 7.75799	Sterimol/L: 16.4167

Surface and Volume Properties
Accessible surface: 579.633	Positive charged surface: 344.941	Negative charged surface: 234.693	Volume: 306
Hydrophobic surface: 484.285	Hydrophilic surface: 95.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.