MMsINC Database Search


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MMsINC code: MMs01534231

Type: Neutral
Formula: C₁₁H₁₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2nc(oc2cc1)N

InChI:

InChI=1/C11H13N3O4S/c12-11-13-9-7-8(1-2-10(9)18-11)19(15,16)14-3-5-17-6-4-14/h1-2,7H,3-6H2,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0035 kcal/mol

Physical Properties
Molecular Weight: 283.308 g/mol	logS: -2.54255	SlogP: 0.4309	Reactive groups: 0

Topological Properties
Globularity: 0.0706944	Sterimol/B1: 2.60478	Sterimol/B2: 3.47998	Sterimol/B3: 3.77885
Sterimol/B4: 5.98116	Sterimol/L: 14.1596

Surface and Volume Properties
Accessible surface: 463.208	Positive charged surface: 315.268	Negative charged surface: 147.94	Volume: 232.5
Hydrophobic surface: 268.774	Hydrophilic surface: 194.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.