MMsINC Database Search


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MMsINC code: MMs03779715

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S

SMILES:

S(C(=O)C)C1CC(OC1CO)N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C12H16N2O5S/c1-6-4-14(12(18)13-11(6)17)10-3-9(20-7(2)16)8(5-15)19-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3076 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -1.882	SlogP: 0.1976	Reactive groups: 0

Topological Properties
Globularity: 0.126194	Sterimol/B1: 2.64527	Sterimol/B2: 4.01523	Sterimol/B3: 4.99612
Sterimol/B4: 7.01973	Sterimol/L: 14.2761

Surface and Volume Properties
Accessible surface: 506.046	Positive charged surface: 314.154	Negative charged surface: 191.892	Volume: 259.25
Hydrophobic surface: 288.541	Hydrophilic surface: 217.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.