MMsINC Database Search


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MMsINC code: MMs02939247

Type: Neutral
Formula: C₁₇H₁₉N₇O₂S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2c(n(nc2C)C)C)cc1

InChI:

InChI=1/C17H19N7O2S2/c1-11-15(12(2)24(3)22-11)21-17(27)20-13-5-7-14(8-6-13)28(25,26)23-16-18-9-4-10-19-16/h4-10H,1-3H3,(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)=80.478 kcal/mol

Physical Properties
Molecular Weight: 417.518 g/mol	logS: -4.59196	SlogP: 2.79584	Reactive groups: 0

Topological Properties
Globularity: 0.0621297	Sterimol/B1: 2.4401	Sterimol/B2: 3.1161	Sterimol/B3: 4.66529
Sterimol/B4: 8.26112	Sterimol/L: 17.8015

Surface and Volume Properties
Accessible surface: 651.639	Positive charged surface: 416.261	Negative charged surface: 235.378	Volume: 362.75
Hydrophobic surface: 445.588	Hydrophilic surface: 206.051

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.