MMsINC Database Search


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MMsINC code: MMs03318366

Type: Neutral
Formula: C₁₇H₁₃N₇S

SMILES:

S=C1NN=C(N1\N=C\c1ncccc1)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C17H13N7S/c25-17-23-22-16(24(17)19-11-13-8-4-5-9-18-13)15-10-14(20-21-15)12-6-2-1-3-7-12/h1-11H,(H,20,21)(H,23,25)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.713 kcal/mol

Physical Properties
Molecular Weight: 347.406 g/mol	logS: -4.94853	SlogP: 2.3575	Reactive groups: 0

Topological Properties
Globularity: 0.000733808	Sterimol/B1: 2.22965	Sterimol/B2: 2.46169	Sterimol/B3: 4.03628
Sterimol/B4: 7.57193	Sterimol/L: 18.3384

Surface and Volume Properties
Accessible surface: 590.379	Positive charged surface: 312.598	Negative charged surface: 277.781	Volume: 313.625
Hydrophobic surface: 372.981	Hydrophilic surface: 217.398

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.