MMsINC Database Search


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MMsINC code: MMs02759068

Type: Neutral
Formula: C₁₂H₁₁NO₅S

SMILES:

S1\C(=C/c2cc(OC)c(O)cc2)\C(=O)N(CO)C1=O

InChI:

InChI=1/C12H11NO5S/c1-18-9-4-7(2-3-8(9)15)5-10-11(16)13(6-14)12(17)19-10/h2-5,14-15H,6H2,1H3/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.939 kcal/mol

Physical Properties
Molecular Weight: 281.288 g/mol	logS: -2.17606	SlogP: 1.3869	Reactive groups: 0

Topological Properties
Globularity: 0.0211902	Sterimol/B1: 1.969	Sterimol/B2: 2.48657	Sterimol/B3: 2.92607
Sterimol/B4: 6.67495	Sterimol/L: 14.9943

Surface and Volume Properties
Accessible surface: 482.403	Positive charged surface: 293.331	Negative charged surface: 189.072	Volume: 235.625
Hydrophobic surface: 244.24	Hydrophilic surface: 238.163

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.