MMsINC Database Search


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MMsINC code: MMs00035074

Type: Neutral
Formula: C₁₆H₁₇N₃O₅S₂

SMILES:

s1cccc1S(=O)(=O)N1CC(N(CC1)C(=O)c1cccnc1)C(OC)=O

InChI:

InChI=1/C16H17N3O5S2/c1-24-16(21)13-11-18(26(22,23)14-5-3-9-25-14)7-8-19(13)15(20)12-4-2-6-17-10-12/h2-6,9-10,13H,7-8,11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.243 kcal/mol

Physical Properties
Molecular Weight: 395.46 g/mol	logS: -2.3968	SlogP: 0.8314	Reactive groups: 0

Topological Properties
Globularity: 0.194151	Sterimol/B1: 2.26199	Sterimol/B2: 4.10408	Sterimol/B3: 4.65928
Sterimol/B4: 9.70993	Sterimol/L: 13.8962

Surface and Volume Properties
Accessible surface: 584.239	Positive charged surface: 359.382	Negative charged surface: 224.857	Volume: 333
Hydrophobic surface: 465.053	Hydrophilic surface: 119.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.