MMsINC Database Search


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MMsINC code: MMs00170159

Type: Neutral
Formula: C₁₇H₁₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C17H14N4O3S/c22-16(13-5-2-1-3-6-13)20-14-7-9-15(10-8-14)25(23,24)21-17-18-11-4-12-19-17/h1-12H,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3643 kcal/mol

Physical Properties
Molecular Weight: 354.39 g/mol	logS: -4.52131	SlogP: 2.5297	Reactive groups: 0

Topological Properties
Globularity: 0.0334917	Sterimol/B1: 3.04191	Sterimol/B2: 4.01937	Sterimol/B3: 4.02793
Sterimol/B4: 6.35652	Sterimol/L: 17.6811

Surface and Volume Properties
Accessible surface: 571.212	Positive charged surface: 320.447	Negative charged surface: 250.765	Volume: 311
Hydrophobic surface: 421.904	Hydrophilic surface: 149.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.