MMsINC Database Search


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MMsINC code: MMs01921953

Type: Neutral
Formula: C₁₁H₁₅N₃O₅S

SMILES:

S1(=O)(=O)NC(c2cc(OC)c(OC)c(OC)c2)C(N1)=N

InChI:

InChI=1/C11H15N3O5S/c1-17-7-4-6(5-8(18-2)10(7)19-3)9-11(12)14-20(15,16)13-9/h4-5,9,13H,1-3H3,(H2,12,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9704 kcal/mol

Physical Properties
Molecular Weight: 301.323 g/mol	logS: -1.95213	SlogP: 0.26387	Reactive groups: 0

Topological Properties
Globularity: 0.133406	Sterimol/B1: 1.969	Sterimol/B2: 2.96131	Sterimol/B3: 4.44807
Sterimol/B4: 8.96701	Sterimol/L: 13.2607

Surface and Volume Properties
Accessible surface: 494.386	Positive charged surface: 361.807	Negative charged surface: 132.579	Volume: 251
Hydrophobic surface: 292.732	Hydrophilic surface: 201.654

Pharmacophoric Properties
Hydrogen bond donors: 3	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.