MMsINC Database Search


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MMsINC code: MMs01988413

Type: Neutral
Formula: C₁₅H₁₇N₅O₅S₂

SMILES:

S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=S)NC(=O)C)cc1

InChI:

InChI=1/C15H17N5O5S2/c1-9(21)16-15(26)17-10-4-6-11(7-5-10)27(22,23)20-12-8-13(24-2)19-14(18-12)25-3/h4-8H,1-3H3,(H,18,19,20)(H2,16,17,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2617 kcal/mol

Physical Properties
Molecular Weight: 411.463 g/mol	logS: -4.94754	SlogP: 1.1275	Reactive groups: 0

Topological Properties
Globularity: 0.0682719	Sterimol/B1: 3.44925	Sterimol/B2: 3.4814	Sterimol/B3: 4.7535
Sterimol/B4: 7.64959	Sterimol/L: 18.7747

Surface and Volume Properties
Accessible surface: 635.066	Positive charged surface: 403.394	Negative charged surface: 231.672	Volume: 341.875
Hydrophobic surface: 382.171	Hydrophilic surface: 252.895

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.