MMsINC Database Search


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MMsINC code: MMs02813932

Type: Neutral
Formula: C₁₁H₁₃N₃O₄S

SMILES:

S(OCCOc1ccc(-n2ccnc2)cc1)(=O)(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1923 kcal/mol

Physical Properties
Molecular Weight: 283.308 g/mol	logS: -2.209	SlogP: 0.4712	Reactive groups: 0

Topological Properties
Globularity: 0.020236	Sterimol/B1: 2.42148	Sterimol/B2: 2.62103	Sterimol/B3: 4.04021
Sterimol/B4: 4.82896	Sterimol/L: 16.5205

Surface and Volume Properties
Accessible surface: 497.146	Positive charged surface: 291.117	Negative charged surface: 206.029	Volume: 237.875
Hydrophobic surface: 302.686	Hydrophilic surface: 194.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.