MMsINC Database Search


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MMsINC code: MMs02939481

Type: Neutral
Formula: C₁₇H₁₉N₇O₂S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2nn(C)c(c2)C)cc1

InChI:

InChI=1/C17H19N7O2S2/c1-12-10-14(22-24(12)2)11-20-17(27)21-13-4-6-15(7-5-13)28(25,26)23-16-18-8-3-9-19-16/h3-10H,11H2,1-2H3,(H,18,19,23)(H2,20,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8476 kcal/mol

Physical Properties
Molecular Weight: 417.518 g/mol	logS: -4.37553	SlogP: 2.43152	Reactive groups: 0

Topological Properties
Globularity: 0.04151	Sterimol/B1: 2.47591	Sterimol/B2: 4.62597	Sterimol/B3: 5.38852
Sterimol/B4: 5.8894	Sterimol/L: 19.9646

Surface and Volume Properties
Accessible surface: 682.448	Positive charged surface: 428.41	Negative charged surface: 254.037	Volume: 363.25
Hydrophobic surface: 447.851	Hydrophilic surface: 234.597

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.