MMsINC Database Search


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MMsINC code: MMs02335602

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

SMILES:

S1CCNC1C(N1C(=O)c2c(cccc2)C1=O)C(O)=O

InChI:

InChI=1/C13H12N2O4S/c16-11-7-3-1-2-4-8(7)12(17)15(11)9(13(18)19)10-14-5-6-20-10/h1-4,9-10,14H,5-6H2,(H,18,19)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9976 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -2.71896	SlogP: 0.3983	Reactive groups: 0

Topological Properties
Globularity: 0.122931	Sterimol/B1: 2.84171	Sterimol/B2: 3.6675	Sterimol/B3: 4.18606
Sterimol/B4: 5.54791	Sterimol/L: 14.0809

Surface and Volume Properties
Accessible surface: 470.446	Positive charged surface: 297.859	Negative charged surface: 172.587	Volume: 247.125
Hydrophobic surface: 296.582	Hydrophilic surface: 173.864

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02335603
NCID-ZINC01707357