MMsINC Database Search


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MMsINC code: MMs00847241

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S1c2c(NC(=O)C1N1CCCC1)cc(cc2)C(O)=O

InChI:

InChI=1/C13H14N2O3S/c16-11-12(15-5-1-2-6-15)19-10-4-3-8(13(17)18)7-9(10)14-11/h3-4,7,12H,1-2,5-6H2,(H,14,16)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2469 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.05761	SlogP: 1.8509	Reactive groups: 0

Topological Properties
Globularity: 0.142025	Sterimol/B1: 2.65591	Sterimol/B2: 3.84454	Sterimol/B3: 4.60029
Sterimol/B4: 6.03119	Sterimol/L: 13.8379

Surface and Volume Properties
Accessible surface: 471.724	Positive charged surface: 295.2	Negative charged surface: 176.524	Volume: 244.375
Hydrophobic surface: 283.93	Hydrophilic surface: 187.794

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00847242
CHEMDIV-ZINC00259958