MMsINC Database Search


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MMsINC code: MMs02293130

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S

SMILES:

S(CC1OC(N2C=C(C)C(=O)NC2=O)CC1O)C(=O)C

InChI:

InChI=1/C12H16N2O5S/c1-6-4-14(12(18)13-11(6)17)10-3-8(16)9(19-10)5-20-7(2)15/h4,8-10,16H,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)=12.6031 kcal/mol

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

Topological Properties
Globularity: 0.0537089	Sterimol/B1: 2.06801	Sterimol/B2: 2.64028	Sterimol/B3: 3.65492
Sterimol/B4: 8.99565	Sterimol/L: 14.9921

Surface and Volume Properties
Accessible surface: 518.628	Positive charged surface: 315.546	Negative charged surface: 203.081	Volume: 257.375
Hydrophobic surface: 288.246	Hydrophilic surface: 230.382

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.