MMsINC Database Search


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MMsINC code: MMs01258988

Type: Neutral
Formula: C₁₅H₁₄N₆O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C=2NNC(=O)CC=2)cc1

InChI:

InChI=1/C15H14N6O4S/c22-13-7-6-12(19-20-13)14(23)18-10-2-4-11(5-3-10)26(24,25)21-15-16-8-1-9-17-15/h1-6,8-9,19H,7H2,(H,18,23)(H,20,22)(H,16,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8637 kcal/mol

Physical Properties
Molecular Weight: 374.381 g/mol	logS: -3.2254	SlogP: 0.1243	Reactive groups: 0

Topological Properties
Globularity: 0.0390113	Sterimol/B1: 2.5605	Sterimol/B2: 2.89635	Sterimol/B3: 4.0175
Sterimol/B4: 8.14657	Sterimol/L: 17.0293

Surface and Volume Properties
Accessible surface: 584.147	Positive charged surface: 357.359	Negative charged surface: 226.788	Volume: 308.25
Hydrophobic surface: 308.81	Hydrophilic surface: 275.337

Pharmacophoric Properties
Hydrogen bond donors: 4	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.