MMsINC Database Search


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MMsINC code: MMs00117720

Type: Neutral
Formula: C₁₄H₁₆N₄O₄S

SMILES:

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

InChI:

InChI=1/C14H16N4O4S/c1-10-7-8-15-14(16-10)18-23(20,21)12-5-3-11(4-6-12)17-13(19)9-22-2/h3-8H,9H2,1-2H3,(H,17,19)(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0123 kcal/mol

Physical Properties
Molecular Weight: 336.372 g/mol	logS: -3.20944	SlogP: 1.17072	Reactive groups: 0

Topological Properties
Globularity: 0.0751091	Sterimol/B1: 2.49815	Sterimol/B2: 2.50583	Sterimol/B3: 5.58682
Sterimol/B4: 7.94115	Sterimol/L: 17.9301

Surface and Volume Properties
Accessible surface: 575.298	Positive charged surface: 379.68	Negative charged surface: 195.619	Volume: 292.25
Hydrophobic surface: 409.353	Hydrophilic surface: 165.945

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.