MMsINC Database Search


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MMsINC code: MMs01493839

Type: Neutral
Formula: C₁₆H₁₉N₃O₅S

SMILES:

S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(C)c2ccccc2)CC1

InChI:

InChI=1/C16H19N3O5S/c1-16(11-5-3-2-4-6-11)14(21)19(15(22)18-16)9-13(20)17-12-7-8-25(23,24)10-12/h2-6,12H,7-10H2,1H3,(H,17,20)(H,18,22)/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5989 kcal/mol

Physical Properties
Molecular Weight: 365.41 g/mol	logS: -2.76395	SlogP: 0.0684	Reactive groups: 0

Topological Properties
Globularity: 0.0881312	Sterimol/B1: 2.82921	Sterimol/B2: 2.84751	Sterimol/B3: 4.70169
Sterimol/B4: 7.37094	Sterimol/L: 15.0509

Surface and Volume Properties
Accessible surface: 589.485	Positive charged surface: 333.613	Negative charged surface: 255.872	Volume: 313.625
Hydrophobic surface: 374.992	Hydrophilic surface: 214.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.