MMsINC Database Search


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MMsINC code: MMs03006993

Type: Neutral
Formula: C₁₆H₁₉N₅O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C16H19N5O4S/c1-12-6-7-17-15(18-12)20-26(23,24)14-4-2-13(3-5-14)19-16(22)21-8-10-25-11-9-21/h2-7H,8-11H2,1H3,(H,19,22)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3754 kcal/mol

Physical Properties
Molecular Weight: 377.425 g/mol	logS: -3.09351	SlogP: 1.44992	Reactive groups: 0

Topological Properties
Globularity: 0.0932785	Sterimol/B1: 2.48019	Sterimol/B2: 2.48681	Sterimol/B3: 5.50681
Sterimol/B4: 8.36752	Sterimol/L: 16.6842

Surface and Volume Properties
Accessible surface: 612.725	Positive charged surface: 420.589	Negative charged surface: 192.137	Volume: 327.125
Hydrophobic surface: 456.79	Hydrophilic surface: 155.935

Pharmacophoric Properties
Hydrogen bond donors: 2	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.