MMsINC Database Search


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MMsINC code: MMs01469798

Type: Neutral
Formula: C₁₃H₁₇N₃O₆S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)NC(=O)NCC)=O

InChI:

InChI=1/C13H17N3O6S/c1-3-15-13(19)16-11(17)8-22-12(18)9-5-4-6-10(7-9)23(20,21)14-2/h4-7,14H,3,8H2,1-2H3,(H2,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3517 kcal/mol

Physical Properties
Molecular Weight: 343.36 g/mol	logS: -2.3329	SlogP: -0.4028	Reactive groups: 0

Topological Properties
Globularity: 0.0212779	Sterimol/B1: 3.38436	Sterimol/B2: 3.70856	Sterimol/B3: 3.74893
Sterimol/B4: 5.48451	Sterimol/L: 19.8468

Surface and Volume Properties
Accessible surface: 596.339	Positive charged surface: 382.43	Negative charged surface: 213.909	Volume: 293
Hydrophobic surface: 336.943	Hydrophilic surface: 259.396

Pharmacophoric Properties
Hydrogen bond donors: 3	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.