MMsINC Database Search


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MMsINC code: MMs01921954

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8005 kcal/mol

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

Topological Properties
Globularity: 0.109452	Sterimol/B1: 2.02165	Sterimol/B2: 3.59769	Sterimol/B3: 3.65515
Sterimol/B4: 9.05593	Sterimol/L: 13.277

Surface and Volume Properties
Accessible surface: 495.862	Positive charged surface: 362.819	Negative charged surface: 133.042	Volume: 248.875
Hydrophobic surface: 290.748	Hydrophilic surface: 205.114

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.