MMsINC Database Search


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MMsINC code: MMs01468402

Type: Neutral
Formula: C₁₃H₁₇N₃O₆S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)NC(=O)NC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9052 kcal/mol

Physical Properties
Molecular Weight: 343.36 g/mol	logS: -2.08127	SlogP: -0.4507	Reactive groups: 0

Topological Properties
Globularity: 0.0262541	Sterimol/B1: 2.94509	Sterimol/B2: 3.21436	Sterimol/B3: 3.9525
Sterimol/B4: 5.89405	Sterimol/L: 19.5638

Surface and Volume Properties
Accessible surface: 580.958	Positive charged surface: 398.758	Negative charged surface: 182.2	Volume: 292.375
Hydrophobic surface: 377.251	Hydrophilic surface: 203.707

Pharmacophoric Properties
Hydrogen bond donors: 2	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.