MMsINC Database Search


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MMsINC code: MMs02105156

Type: Neutral
Formula: C₁₆H₁₆N₄O₅S

SMILES:

S(=O)(=O)(NNC(=O)C1ON=C(C1)c1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C16H16N4O5S/c1-24-12-4-6-13(7-5-12)26(22,23)20-18-16(21)15-9-14(19-25-15)11-3-2-8-17-10-11/h2-8,10,15,20H,9H2,1H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.276 kcal/mol

Physical Properties
Molecular Weight: 376.393 g/mol	logS: -2.93979	SlogP: 0.5929	Reactive groups: 0

Topological Properties
Globularity: 0.102233	Sterimol/B1: 2.39008	Sterimol/B2: 3.22686	Sterimol/B3: 5.16908
Sterimol/B4: 7.90179	Sterimol/L: 17.1336

Surface and Volume Properties
Accessible surface: 615.724	Positive charged surface: 367.148	Negative charged surface: 248.575	Volume: 320.375
Hydrophobic surface: 417.882	Hydrophilic surface: 197.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.