MMsINC Database Search


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MMsINC code: MMs00066427

Type: Neutral
Formula: C₁₃H₁₂N₄O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2NC(=O)Nc2cc1

InChI:

InChI=1/C13H12N4O3S/c18-13-16-11-4-3-10(6-12(11)17-13)21(19,20)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0863 kcal/mol

Physical Properties
Molecular Weight: 304.33 g/mol	logS: -1.95429	SlogP: 1.7839	Reactive groups: 0

Topological Properties
Globularity: 0.123114	Sterimol/B1: 2.79222	Sterimol/B2: 2.9543	Sterimol/B3: 4.93214
Sterimol/B4: 6.60668	Sterimol/L: 15.5169

Surface and Volume Properties
Accessible surface: 507.777	Positive charged surface: 306.433	Negative charged surface: 201.344	Volume: 255.25
Hydrophobic surface: 286.45	Hydrophilic surface: 221.327

Pharmacophoric Properties
Hydrogen bond donors: 3	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.